(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid

C447H375F9N70O19 — CID 160822380

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccc(F)cc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CF)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CO)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CO)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C(F)(F)F)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C4CC4)cn3)CC[C@H]12.Cc1ccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(=O)O)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H29N3O.C32H26FN3O.2C31H26FN5O.2C31H27N5O2.3C30H24FN5O.2C30H25N5O.C29H24N6O.C27H25N5O.C27H23N3O3.C25H20F3N5O/c1-21-9-11-25(12-10-21)30-28-17-18-29-22(2)31(37)26(20-34)19-33(29,3)32(28)36(35-30)27-15-13-24(14-16-27)23-7-5-4-6-8-23;1-20-27-17-16-26-29(25-10-6-7-11-28(25)33)35-36(31(26)32(27,2)18-23(19-34)30(20)37)24-14-12-22(13-15-24)21-8-4-3-5-9-21;1-19-25-11-10-24-28(26-8-3-4-13-34-26)36-37(30(24)31(25,2)15-23(17-33)29(19)38)27-12-9-22(18-35-27)21-7-5-6-20(14-21)16-32;1-19-26-11-10-25-28(27-5-3-4-13-35-27)36-37(30(25)31(26,2)16-22(18-33)29(19)38)24-8-6-20(7-9-24)21-12-14-34-23(15-21)17-32;1-19-25-11-10-24-28(26-8-3-4-13-33-26)35-36(30(24)31(25,2)15-23(16-32)29(19)38)27-12-9-22(17-34-27)21-7-5-6-20(14-21)18-37;1-19-26-11-10-25-28(27-5-3-4-13-34-27)35-36(30(25)31(26,2)16-22(17-32)29(19)38)24-8-6-20(7-9-24)21-12-14-33-23(15-21)18-37;1-18-24-11-10-23-27(25-8-3-4-13-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-12-9-20(17-34-26)19-6-5-7-22(31)14-19;1-18-23-10-9-22-27(25-7-3-4-13-34-25)35-36(29(22)30(23,2)15-21(16-32)28(18)37)26-11-8-19(14-24(26)31)20-6-5-12-33-17-20;1-18-24-12-11-23-27(25-5-3-4-14-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-13-8-20(17-34-26)19-6-9-22(31)10-7-19;1-19-24-13-12-23-27(26-10-6-7-15-32-26)34-35(29(23)30(24,2)16-21(17-31)28(19)36)22-11-14-25(33-18-22)20-8-4-3-5-9-20;1-19-24-13-12-23-27(25-10-6-7-15-32-25)34-35(29(23)30(24,2)16-22(17-31)28(19)36)26-14-11-21(18-33-26)20-8-4-3-5-9-20;1-18-23-10-9-22-26(24-7-3-4-13-32-24)34-35(28(22)29(23,2)14-21(15-30)27(18)36)25-11-8-20(17-33-25)19-6-5-12-31-16-19;1-16-21-10-9-20-24(22-5-3-4-12-29-22)31-32(23-11-8-18(15-30-23)17-6-7-17)26(20)27(21,2)13-19(14-28)25(16)33;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(10-12-19)26(32)33)25(20)27(21,2)15-22(28-3)24(16)31;1-14-18-8-7-17-21(19-5-3-4-10-30-19)32-33(20-9-6-16(13-31-20)25(26,27)28)23(17)24(18,2)11-15(12-29)22(14)34/h4-16,19,22,29H,17-18H2,1-3H3;3-15,18,20,27H,16-17H2,1-2H3;3-9,12-15,18-19,25H,10-11,16H2,1-2H3;3-9,12-16,19,26H,10-11,17H2,1-2H3;3-9,12-15,17,19,25,37H,10-11,18H2,1-2H3;3-9,12-16,19,26,37H,10-11,18H2,1-2H3;3-9,12-15,17-18,24H,10-11H2,1-2H3;3-8,11-15,17-18,23H,9-10H2,1-2H3;3-10,13-15,17-18,24H,11-12H2,1-2H3;2*3-11,14-16,18-19,24H,12-13H2,1-2H3;3-8,11-14,16-18,23H,9-10H2,1-2H3;3-5,8,11-13,15-17,21H,6-7,9-10H2,1-2H3;4-12,15-16,21H,13-14H2,1-2H3,(H,32,33);3-6,9-11,13-14,18H,7-8H2,1-2H3/t22-,29-,33-;20-,27-,32-;19-,25-,31-;19-,26-,31-;19-,25-,31-;19-,26-,31-;18-,24-,30-;18-,23-,30-;18-,24-,30-;2*19-,24-,30-;18-,23-,29-;2*16-,21-,27-;14-,18-,24-/m111111111111111/s1
InChIKeySFSGABXQDJZQGW-TUFZRTNNSA-N
MW7202.37 g/mol
LogP83.04
Rot. Bonds48

About (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid

(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid (PubChem CID 160822380) has the molecular formula C447H375F9N70O19 and a molecular weight of 7202.37 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid
PubChem CID160822380
Molecular FormulaC447H375F9N70O19
Molecular Weight7202.37 g/mol
Exact Mass7197.04
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccc(F)cc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CF)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CO)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CO)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C(F)(F)F)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C4CC4)cn3)CC[C@H]12.Cc1ccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(=O)O)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H29N3O.C32H26FN3O.2C31H26FN5O.2C31H27N5O2.3C30H24FN5O.2C30H25N5O.C29H24N6O.C27H25N5O.C27H23N3O3.C25H20F3N5O/c1-21-9-11-25(12-10-21)30-28-17-18-29-22(2)31(37)26(20-34)19-33(29,3)32(28)36(35-30)27-15-13-24(14-16-27)23-7-5-4-6-8-23;1-20-27-17-16-26-29(25-10-6-7-11-28(25)33)35-36(31(26)32(27,2)18-23(19-34)30(20)37)24-14-12-22(13-15-24)21-8-4-3-5-9-21;1-19-25-11-10-24-28(26-8-3-4-13-34-26)36-37(30(24)31(25,2)15-23(17-33)29(19)38)27-12-9-22(18-35-27)21-7-5-6-20(14-21)16-32;1-19-26-11-10-25-28(27-5-3-4-13-35-27)36-37(30(25)31(26,2)16-22(18-33)29(19)38)24-8-6-20(7-9-24)21-12-14-34-23(15-21)17-32;1-19-25-11-10-24-28(26-8-3-4-13-33-26)35-36(30(24)31(25,2)15-23(16-32)29(19)38)27-12-9-22(17-34-27)21-7-5-6-20(14-21)18-37;1-19-26-11-10-25-28(27-5-3-4-13-34-27)35-36(30(25)31(26,2)16-22(17-32)29(19)38)24-8-6-20(7-9-24)21-12-14-33-23(15-21)18-37;1-18-24-11-10-23-27(25-8-3-4-13-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-12-9-20(17-34-26)19-6-5-7-22(31)14-19;1-18-23-10-9-22-27(25-7-3-4-13-34-25)35-36(29(22)30(23,2)15-21(16-32)28(18)37)26-11-8-19(14-24(26)31)20-6-5-12-33-17-20;1-18-24-12-11-23-27(25-5-3-4-14-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-13-8-20(17-34-26)19-6-9-22(31)10-7-19;1-19-24-13-12-23-27(26-10-6-7-15-32-26)34-35(29(23)30(24,2)16-21(17-31)28(19)36)22-11-14-25(33-18-22)20-8-4-3-5-9-20;1-19-24-13-12-23-27(25-10-6-7-15-32-25)34-35(29(23)30(24,2)16-22(17-31)28(19)36)26-14-11-21(18-33-26)20-8-4-3-5-9-20;1-18-23-10-9-22-26(24-7-3-4-13-32-24)34-35(28(22)29(23,2)14-21(15-30)27(18)36)25-11-8-20(17-33-25)19-6-5-12-31-16-19;1-16-21-10-9-20-24(22-5-3-4-12-29-22)31-32(23-11-8-18(15-30-23)17-6-7-17)26(20)27(21,2)13-19(14-28)25(16)33;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(10-12-19)26(32)33)25(20)27(21,2)15-22(28-3)24(16)31;1-14-18-8-7-17-21(19-5-3-4-10-30-19)32-33(20-9-6-16(13-31-20)25(26,27)28)23(17)24(18,2)11-15(12-29)22(14)34/h4-16,19,22,29H,17-18H2,1-3H3;3-15,18,20,27H,16-17H2,1-2H3;3-9,12-15,18-19,25H,10-11,16H2,1-2H3;3-9,12-16,19,26H,10-11,17H2,1-2H3;3-9,12-15,17,19,25,37H,10-11,18H2,1-2H3;3-9,12-16,19,26,37H,10-11,18H2,1-2H3;3-9,12-15,17-18,24H,10-11H2,1-2H3;3-8,11-15,17-18,23H,9-10H2,1-2H3;3-10,13-15,17-18,24H,11-12H2,1-2H3;2*3-11,14-16,18-19,24H,12-13H2,1-2H3;3-8,11-14,16-18,23H,9-10H2,1-2H3;3-5,8,11-13,15-17,21H,6-7,9-10H2,1-2H3;4-12,15-16,21H,13-14H2,1-2H3,(H,32,33);3-6,9-11,13-14,18H,7-8H2,1-2H3/t22-,29-,33-;20-,27-,32-;19-,25-,31-;19-,26-,31-;19-,25-,31-;19-,26-,31-;18-,24-,30-;18-,23-,30-;18-,24-,30-;2*19-,24-,30-;18-,23-,29-;2*16-,21-,27-;14-,18-,24-/m111111111111111/s1
InChIKeySFSGABXQDJZQGW-TUFZRTNNSA-N
XLogP83.04
TPSA1260.78 Ų
H-Bond Donors3
H-Bond Acceptors87
Rotatable Bonds48
Heavy Atoms545
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007202.37
LogP ≤ 583.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1087

Analyze (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid with MolForge

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What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid (CID 160822380) is (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccc(F)cc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CF)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(CO)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cccnc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CF)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccnc(CO)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C(F)(F)F)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(C4CC4)cn3)CC[C@H]12.Cc1ccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(=O)O)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid?
The InChIKey is SFSGABXQDJZQGW-TUFZRTNNSA-N. The full InChI is InChI=1S/C33H29N3O.C32H26FN3O.2C31H26FN5O.2C31H27N5O2.3C30H24FN5O.2C30H25N5O.C29H24N6O.C27H25N5O.C27H23N3O3.C25H20F3N5O/c1-21-9-11-25(12-10-21)30-28-17-18-29-22(2)31(37)26(20-34)19-33(29,3)32(28)36(35-30)27-15-13-24(14-16-27)23-7-5-4-6-8-23;1-20-27-17-16-26-29(25-10-6-7-11-28(25)33)35-36(31(26)32(27,2)18-23(19-34)30(20)37)24-14-12-22(13-15-24)21-8-4-3-5-9-21;1-19-25-11-10-24-28(26-8-3-4-13-34-26)36-37(30(24)31(25,2)15-23(17-33)29(19)38)27-12-9-22(18-35-27)21-7-5-6-20(14-21)16-32;1-19-26-11-10-25-28(27-5-3-4-13-35-27)36-37(30(25)31(26,2)16-22(18-33)29(19)38)24-8-6-20(7-9-24)21-12-14-34-23(15-21)17-32;1-19-25-11-10-24-28(26-8-3-4-13-33-26)35-36(30(24)31(25,2)15-23(16-32)29(19)38)27-12-9-22(17-34-27)21-7-5-6-20(14-21)18-37;1-19-26-11-10-25-28(27-5-3-4-13-34-27)35-36(30(25)31(26,2)16-22(17-32)29(19)38)24-8-6-20(7-9-24)21-12-14-33-23(15-21)18-37;1-18-24-11-10-23-27(25-8-3-4-13-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-12-9-20(17-34-26)19-6-5-7-22(31)14-19;1-18-23-10-9-22-27(25-7-3-4-13-34-25)35-36(29(22)30(23,2)15-21(16-32)28(18)37)26-11-8-19(14-24(26)31)20-6-5-12-33-17-20;1-18-24-12-11-23-27(25-5-3-4-14-33-25)35-36(29(23)30(24,2)15-21(16-32)28(18)37)26-13-8-20(17-34-26)19-6-9-22(31)10-7-19;1-19-24-13-12-23-27(26-10-6-7-15-32-26)34-35(29(23)30(24,2)16-21(17-31)28(19)36)22-11-14-25(33-18-22)20-8-4-3-5-9-20;1-19-24-13-12-23-27(25-10-6-7-15-32-25)34-35(29(23)30(24,2)16-22(17-31)28(19)36)26-14-11-21(18-33-26)20-8-4-3-5-9-20;1-18-23-10-9-22-26(24-7-3-4-13-32-24)34-35(28(22)29(23,2)14-21(15-30)27(18)36)25-11-8-20(17-33-25)19-6-5-12-31-16-19;1-16-21-10-9-20-24(22-5-3-4-12-29-22)31-32(23-11-8-18(15-30-23)17-6-7-17)26(20)27(21,2)13-19(14-28)25(16)33;1-16-21-14-13-20-23(17-7-5-4-6-8-17)29-30(19-11-9-18(10-12-19)26(32)33)25(20)27(21,2)15-22(28-3)24(16)31;1-14-18-8-7-17-21(19-5-3-4-10-30-19)32-33(20-9-6-16(13-31-20)25(26,27)28)23(17)24(18,2)11-15(12-29)22(14)34/h4-16,19,22,29H,17-18H2,1-3H3;3-15,18,20,27H,16-17H2,1-2H3;3-9,12-15,18-19,25H,10-11,16H2,1-2H3;3-9,12-16,19,26H,10-11,17H2,1-2H3;3-9,12-15,17,19,25,37H,10-11,18H2,1-2H3;3-9,12-16,19,26,37H,10-11,18H2,1-2H3;3-9,12-15,17-18,24H,10-11H2,1-2H3;3-8,11-15,17-18,23H,9-10H2,1-2H3;3-10,13-15,17-18,24H,11-12H2,1-2H3;2*3-11,14-16,18-19,24H,12-13H2,1-2H3;3-8,11-14,16-18,23H,9-10H2,1-2H3;3-5,8,11-13,15-17,21H,6-7,9-10H2,1-2H3;4-12,15-16,21H,13-14H2,1-2H3,(H,32,33);3-6,9-11,13-14,18H,7-8H2,1-2H3/t22-,29-,33-;20-,27-,32-;19-,25-,31-;19-,26-,31-;19-,25-,31-;19-,26-,31-;18-,24-,30-;18-,23-,30-;18-,24-,30-;2*19-,24-,30-;18-,23-,29-;2*16-,21-,27-;14-,18-,24-/m111111111111111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid?
(5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid has a molecular weight of 7202.37 g/mol, XLogP of 83.04, 48 rotatable bonds, 3 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(4-methylphenyl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(5-phenyl-2-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(5-pyridin-3-yl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(5-cyclopropyl-2-pyridinyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-(4-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;4-[(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-1-yl]benzoic acid is sourced from PubChem (CID 160822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).