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

C384H331F2N45O16 — CID 158229864

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCOc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(CO)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4CO)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)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(-c4cccnc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncnc4)cc3)CC[C@H]12.Cc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.Cc1ccccc1-c1ccc(-n2nc(-c3ccccc3)c3c2[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(CO)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C34H32N4O.4C33H29N3O2.2C33H29N3O.C32H26FN3O.C31H26N4O.C30H24FN5O.C30H25N5O.C29H24N6O/c1-22-30-19-18-29-31(25-8-6-5-7-9-25)36-38(33(29)34(30,2)20-26(21-35)32(22)39)28-16-12-24(13-17-28)23-10-14-27(15-11-23)37(3)4;1-21-28-17-16-27-30(24-9-5-4-6-10-24)35-36(32(27)33(28,2)19-29(34-3)31(21)38)26-14-12-23(13-15-26)25-11-7-8-22(18-25)20-37;1-21-29-18-17-28-30(24-7-5-4-6-8-24)35-36(32(28)33(29,2)19-25(20-34)31(21)37)26-13-9-22(10-14-26)23-11-15-27(38-3)16-12-23;1-21-29-17-16-28-30(23-8-4-3-5-9-23)35-36(32(28)33(29,2)18-25(19-34)31(21)38)26-14-12-22(13-15-26)27-11-7-6-10-24(27)20-37;1-21-29-17-16-28-30(25-6-4-3-5-7-25)35-36(32(28)33(29,2)18-26(19-34)31(21)38)27-14-12-24(13-15-27)23-10-8-22(20-37)9-11-23;1-21-9-7-8-12-27(21)23-13-15-26(16-14-23)36-32-28(30(35-36)24-10-5-4-6-11-24)17-18-29-22(2)31(37)25(20-34)19-33(29,32)3;1-21-9-11-23(12-10-21)24-13-15-27(16-14-24)36-32-28(30(35-36)25-7-5-4-6-8-25)17-18-29-22(2)31(37)26(20-34)19-33(29,32)3;1-20-28-16-15-27-29(22-7-4-3-5-8-22)35-36(31(27)32(28,2)18-24(19-34)30(20)37)26-13-11-21(12-14-26)23-9-6-10-25(33)17-23;1-20-26-16-15-25-28(27-10-6-7-17-33-27)34-35(30(25)31(26,2)18-23(19-32)29(20)36)24-13-11-22(12-14-24)21-8-4-3-5-9-21;1-18-25-11-10-24-27(26-5-3-4-12-34-26)35-36(29(24)30(25,2)14-21(15-32)28(18)37)23-8-6-19(7-9-23)20-13-22(31)17-33-16-20;1-19-25-13-12-24-27(26-7-3-4-15-33-26)34-35(29(24)30(25,2)16-22(17-31)28(19)36)23-10-8-20(9-11-23)21-6-5-14-32-18-21;1-18-24-11-10-23-26(25-5-3-4-12-33-25)34-35(28(23)29(24,2)13-20(14-30)27(18)36)22-8-6-19(7-9-22)21-15-31-17-32-16-21/h5-17,20,22,30H,18-19H2,1-4H3;4-15,18-19,21,28,37H,16-17,20H2,1-2H3;4-16,19,21,29H,17-18H2,1-3H3;2*3-15,18,21,29,37H,16-17,20H2,1-2H3;2*4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,28H,15-16H2,1-2H3;3-14,17-18,20,26H,15-16H2,1-2H3;3-9,12-14,16-18,25H,10-11H2,1-2H3;3-11,14-16,18-19,25H,12-13H2,1-2H3;3-9,12-13,15-18,24H,10-11H2,1-2H3/t22-,30-,34-;21-,28-,33-;3*21-,29-,33-;2*22-,29-,33-;20-,28-,32-;20-,26-,31-;18-,25-,30-;19-,25-,30-;18-,24-,29-/m111111111111/s1
InChIKeyGEGAFJCNHXQUGY-PISLVAFWSA-N
MW5870.17 g/mol
LogP75.30
Rot. Bonds41

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

(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 158229864) has the molecular formula C384H331F2N45O16 and a molecular weight of 5870.17 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID158229864
Molecular FormulaC384H331F2N45O16
Molecular Weight5870.17 g/mol
Exact Mass5865.64
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCOc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(CO)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4CO)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)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(-c4cccnc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncnc4)cc3)CC[C@H]12.Cc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.Cc1ccccc1-c1ccc(-n2nc(-c3ccccc3)c3c2[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(CO)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C34H32N4O.4C33H29N3O2.2C33H29N3O.C32H26FN3O.C31H26N4O.C30H24FN5O.C30H25N5O.C29H24N6O/c1-22-30-19-18-29-31(25-8-6-5-7-9-25)36-38(33(29)34(30,2)20-26(21-35)32(22)39)28-16-12-24(13-17-28)23-10-14-27(15-11-23)37(3)4;1-21-28-17-16-27-30(24-9-5-4-6-10-24)35-36(32(27)33(28,2)19-29(34-3)31(21)38)26-14-12-23(13-15-26)25-11-7-8-22(18-25)20-37;1-21-29-18-17-28-30(24-7-5-4-6-8-24)35-36(32(28)33(29,2)19-25(20-34)31(21)37)26-13-9-22(10-14-26)23-11-15-27(38-3)16-12-23;1-21-29-17-16-28-30(23-8-4-3-5-9-23)35-36(32(28)33(29,2)18-25(19-34)31(21)38)26-14-12-22(13-15-26)27-11-7-6-10-24(27)20-37;1-21-29-17-16-28-30(25-6-4-3-5-7-25)35-36(32(28)33(29,2)18-26(19-34)31(21)38)27-14-12-24(13-15-27)23-10-8-22(20-37)9-11-23;1-21-9-7-8-12-27(21)23-13-15-26(16-14-23)36-32-28(30(35-36)24-10-5-4-6-11-24)17-18-29-22(2)31(37)25(20-34)19-33(29,32)3;1-21-9-11-23(12-10-21)24-13-15-27(16-14-24)36-32-28(30(35-36)25-7-5-4-6-8-25)17-18-29-22(2)31(37)26(20-34)19-33(29,32)3;1-20-28-16-15-27-29(22-7-4-3-5-8-22)35-36(31(27)32(28,2)18-24(19-34)30(20)37)26-13-11-21(12-14-26)23-9-6-10-25(33)17-23;1-20-26-16-15-25-28(27-10-6-7-17-33-27)34-35(30(25)31(26,2)18-23(19-32)29(20)36)24-13-11-22(12-14-24)21-8-4-3-5-9-21;1-18-25-11-10-24-27(26-5-3-4-12-34-26)35-36(29(24)30(25,2)14-21(15-32)28(18)37)23-8-6-19(7-9-23)20-13-22(31)17-33-16-20;1-19-25-13-12-24-27(26-7-3-4-15-33-26)34-35(29(24)30(25,2)16-22(17-31)28(19)36)23-10-8-20(9-11-23)21-6-5-14-32-18-21;1-18-24-11-10-23-26(25-5-3-4-12-33-25)34-35(28(23)29(24,2)13-20(14-30)27(18)36)22-8-6-19(7-9-22)21-15-31-17-32-16-21/h5-17,20,22,30H,18-19H2,1-4H3;4-15,18-19,21,28,37H,16-17,20H2,1-2H3;4-16,19,21,29H,17-18H2,1-3H3;2*3-15,18,21,29,37H,16-17,20H2,1-2H3;2*4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,28H,15-16H2,1-2H3;3-14,17-18,20,26H,15-16H2,1-2H3;3-9,12-14,16-18,25H,10-11H2,1-2H3;3-11,14-16,18-19,25H,12-13H2,1-2H3;3-9,12-13,15-18,24H,10-11H2,1-2H3/t22-,30-,34-;21-,28-,33-;3*21-,29-,33-;2*22-,29-,33-;20-,28-,32-;20-,26-,31-;18-,25-,30-;19-,25-,30-;18-,24-,29-/m111111111111/s1
InChIKeyGEGAFJCNHXQUGY-PISLVAFWSA-N
XLogP75.30
TPSA861.01 Ų
H-Bond Donors3
H-Bond Acceptors60
Rotatable Bonds41
Heavy Atoms447
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005870.17
LogP ≤ 575.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1060

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 158229864) is (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is COc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(CO)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4CO)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)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(-c4cccnc4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncnc4)cc3)CC[C@H]12.Cc1ccc(-c2ccc(-n3nc(-c4ccccc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cc1.Cc1ccccc1-c1ccc(-n2nc(-c3ccccc3)c3c2[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)cc1.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cccc(CO)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is GEGAFJCNHXQUGY-PISLVAFWSA-N. The full InChI is InChI=1S/C34H32N4O.4C33H29N3O2.2C33H29N3O.C32H26FN3O.C31H26N4O.C30H24FN5O.C30H25N5O.C29H24N6O/c1-22-30-19-18-29-31(25-8-6-5-7-9-25)36-38(33(29)34(30,2)20-26(21-35)32(22)39)28-16-12-24(13-17-28)23-10-14-27(15-11-23)37(3)4;1-21-28-17-16-27-30(24-9-5-4-6-10-24)35-36(32(27)33(28,2)19-29(34-3)31(21)38)26-14-12-23(13-15-26)25-11-7-8-22(18-25)20-37;1-21-29-18-17-28-30(24-7-5-4-6-8-24)35-36(32(28)33(29,2)19-25(20-34)31(21)37)26-13-9-22(10-14-26)23-11-15-27(38-3)16-12-23;1-21-29-17-16-28-30(23-8-4-3-5-9-23)35-36(32(28)33(29,2)18-25(19-34)31(21)38)26-14-12-22(13-15-26)27-11-7-6-10-24(27)20-37;1-21-29-17-16-28-30(25-6-4-3-5-7-25)35-36(32(28)33(29,2)18-26(19-34)31(21)38)27-14-12-24(13-15-27)23-10-8-22(20-37)9-11-23;1-21-9-7-8-12-27(21)23-13-15-26(16-14-23)36-32-28(30(35-36)24-10-5-4-6-11-24)17-18-29-22(2)31(37)25(20-34)19-33(29,32)3;1-21-9-11-23(12-10-21)24-13-15-27(16-14-24)36-32-28(30(35-36)25-7-5-4-6-8-25)17-18-29-22(2)31(37)26(20-34)19-33(29,32)3;1-20-28-16-15-27-29(22-7-4-3-5-8-22)35-36(31(27)32(28,2)18-24(19-34)30(20)37)26-13-11-21(12-14-26)23-9-6-10-25(33)17-23;1-20-26-16-15-25-28(27-10-6-7-17-33-27)34-35(30(25)31(26,2)18-23(19-32)29(20)36)24-13-11-22(12-14-24)21-8-4-3-5-9-21;1-18-25-11-10-24-27(26-5-3-4-12-34-26)35-36(29(24)30(25,2)14-21(15-32)28(18)37)23-8-6-19(7-9-23)20-13-22(31)17-33-16-20;1-19-25-13-12-24-27(26-7-3-4-15-33-26)34-35(29(24)30(25,2)16-22(17-31)28(19)36)23-10-8-20(9-11-23)21-6-5-14-32-18-21;1-18-24-11-10-23-26(25-5-3-4-12-33-25)34-35(28(23)29(24,2)13-20(14-30)27(18)36)22-8-6-19(7-9-22)21-15-31-17-32-16-21/h5-17,20,22,30H,18-19H2,1-4H3;4-15,18-19,21,28,37H,16-17,20H2,1-2H3;4-16,19,21,29H,17-18H2,1-3H3;2*3-15,18,21,29,37H,16-17,20H2,1-2H3;2*4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,28H,15-16H2,1-2H3;3-14,17-18,20,26H,15-16H2,1-2H3;3-9,12-14,16-18,25H,10-11H2,1-2H3;3-11,14-16,18-19,25H,12-13H2,1-2H3;3-9,12-13,15-18,24H,10-11H2,1-2H3/t22-,30-,34-;21-,28-,33-;3*21-,29-,33-;2*22-,29-,33-;20-,28-,32-;20-,26-,31-;18-,25-,30-;19-,25-,30-;18-,24-,29-/m111111111111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 5870.17 g/mol, XLogP of 75.30, 41 rotatable bonds, 3 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(2-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-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-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3-fluorophenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-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)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(4-methoxyphenyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 158229864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).