(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C235H218F7N29O9 — CID 158596867

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(F)(F)F)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccnc4ccccc34)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccncc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3C3CCCCC3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3Cc3ccccc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(C4CCCCC4)c(-c4ccccc4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(Cc4ccccc4)c(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C29H24N4O.C27H22F3N3O.2C27H25N3O.C26H22FN3O.2C26H29N3O.C25H22N4O.C22H20F3N3O/c1-18-23-13-12-22-26(19-8-4-3-5-9-19)32-33(25-14-15-31-24-11-7-6-10-21(24)25)28(22)29(23,2)16-20(17-30)27(18)34;1-16-22-13-12-21-23(17-6-4-3-5-7-17)32-33(20-10-8-19(9-11-20)27(28,29)30)25(21)26(22,2)14-18(15-31)24(16)34;1-18-23-14-13-22-24(20-11-7-4-8-12-20)30(17-19-9-5-3-6-10-19)29-26(22)27(23,2)15-21(16-28)25(18)31;1-18-23-14-13-22-24(20-11-7-4-8-12-20)29-30(17-19-9-5-3-6-10-19)26(22)27(23,2)15-21(16-28)25(18)31;1-16-20-13-12-19-23(17-8-4-3-5-9-17)29-30(22-11-7-6-10-21(22)27)25(19)26(20,2)14-18(15-28)24(16)31;1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(20-11-7-4-8-12-20)28-25(21)26(22,2)15-19(16-27)24(17)30;1-17-22-14-13-21-23(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)25(21)26(22,2)15-19(16-27)24(17)30;1-16-21-9-8-20-22(17-6-4-3-5-7-17)28-29(19-10-12-27-13-11-19)24(20)25(21,2)14-18(15-26)23(16)30;1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-11,14-16,18,23H,12-13H2,1-2H3;3-11,14,16,22H,12-13H2,1-2H3;2*3-12,15,18,23H,13-14,17H2,1-2H3;3-11,14,16,20H,12-13H2,1-2H3;2*3,5-6,9-10,15,17,20,22H,4,7-8,11-14H2,1-2H3;3-7,10-14,16,21H,8-9H2,1-2H3;3-7,10,13,17H,8-9,12H2,1-2H3/t18-,23-,29-;16-,22-,26-;2*18-,23-,27-;16-,20-,26-;2*17-,22-,26-;16-,21-,25-;13-,17-,21-/m111111111/s1
InChIKeyHVDKCFUVVBMZNU-HWZCPPERSA-N
MW3725.51 g/mol
LogP47.08
Rot. Bonds20

About (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 158596867) has the molecular formula C235H218F7N29O9 and a molecular weight of 3725.51 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-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-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID158596867
Molecular FormulaC235H218F7N29O9
Molecular Weight3725.51 g/mol
Exact Mass3722.74
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(F)(F)F)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccnc4ccccc34)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccncc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3C3CCCCC3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3Cc3ccccc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(C4CCCCC4)c(-c4ccccc4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(Cc4ccccc4)c(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C29H24N4O.C27H22F3N3O.2C27H25N3O.C26H22FN3O.2C26H29N3O.C25H22N4O.C22H20F3N3O/c1-18-23-13-12-22-26(19-8-4-3-5-9-19)32-33(25-14-15-31-24-11-7-6-10-21(24)25)28(22)29(23,2)16-20(17-30)27(18)34;1-16-22-13-12-21-23(17-6-4-3-5-7-17)32-33(20-10-8-19(9-11-20)27(28,29)30)25(21)26(22,2)14-18(15-31)24(16)34;1-18-23-14-13-22-24(20-11-7-4-8-12-20)30(17-19-9-5-3-6-10-19)29-26(22)27(23,2)15-21(16-28)25(18)31;1-18-23-14-13-22-24(20-11-7-4-8-12-20)29-30(17-19-9-5-3-6-10-19)26(22)27(23,2)15-21(16-28)25(18)31;1-16-20-13-12-19-23(17-8-4-3-5-9-17)29-30(22-11-7-6-10-21(22)27)25(19)26(20,2)14-18(15-28)24(16)31;1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(20-11-7-4-8-12-20)28-25(21)26(22,2)15-19(16-27)24(17)30;1-17-22-14-13-21-23(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)25(21)26(22,2)15-19(16-27)24(17)30;1-16-21-9-8-20-22(17-6-4-3-5-7-17)28-29(19-10-12-27-13-11-19)24(20)25(21,2)14-18(15-26)23(16)30;1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-11,14-16,18,23H,12-13H2,1-2H3;3-11,14,16,22H,12-13H2,1-2H3;2*3-12,15,18,23H,13-14,17H2,1-2H3;3-11,14,16,20H,12-13H2,1-2H3;2*3,5-6,9-10,15,17,20,22H,4,7-8,11-14H2,1-2H3;3-7,10-14,16,21H,8-9H2,1-2H3;3-7,10,13,17H,8-9,12H2,1-2H3/t18-,23-,29-;16-,22-,26-;2*18-,23-,27-;16-,20-,26-;2*17-,22-,26-;16-,21-,25-;13-,17-,21-/m111111111/s1
InChIKeyHVDKCFUVVBMZNU-HWZCPPERSA-N
XLogP47.08
TPSA553.90 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003725.51
LogP ≤ 547.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Analyze (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-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-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-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-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 158596867) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-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-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-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-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(C(F)(F)F)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccccc3F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccnc4ccccc34)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccncc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3C3CCCCC3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3Cc3ccccc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(C4CCCCC4)c(-c4ccccc4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nn(Cc4ccccc4)c(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is HVDKCFUVVBMZNU-HWZCPPERSA-N. The full InChI is InChI=1S/C29H24N4O.C27H22F3N3O.2C27H25N3O.C26H22FN3O.2C26H29N3O.C25H22N4O.C22H20F3N3O/c1-18-23-13-12-22-26(19-8-4-3-5-9-19)32-33(25-14-15-31-24-11-7-6-10-21(24)25)28(22)29(23,2)16-20(17-30)27(18)34;1-16-22-13-12-21-23(17-6-4-3-5-7-17)32-33(20-10-8-19(9-11-20)27(28,29)30)25(21)26(22,2)14-18(15-31)24(16)34;1-18-23-14-13-22-24(20-11-7-4-8-12-20)30(17-19-9-5-3-6-10-19)29-26(22)27(23,2)15-21(16-28)25(18)31;1-18-23-14-13-22-24(20-11-7-4-8-12-20)29-30(17-19-9-5-3-6-10-19)26(22)27(23,2)15-21(16-28)25(18)31;1-16-20-13-12-19-23(17-8-4-3-5-9-17)29-30(22-11-7-6-10-21(22)27)25(19)26(20,2)14-18(15-28)24(16)31;1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(20-11-7-4-8-12-20)28-25(21)26(22,2)15-19(16-27)24(17)30;1-17-22-14-13-21-23(18-9-5-3-6-10-18)28-29(20-11-7-4-8-12-20)25(21)26(22,2)15-19(16-27)24(17)30;1-16-21-9-8-20-22(17-6-4-3-5-7-17)28-29(19-10-12-27-13-11-19)24(20)25(21,2)14-18(15-26)23(16)30;1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-11,14-16,18,23H,12-13H2,1-2H3;3-11,14,16,22H,12-13H2,1-2H3;2*3-12,15,18,23H,13-14,17H2,1-2H3;3-11,14,16,20H,12-13H2,1-2H3;2*3,5-6,9-10,15,17,20,22H,4,7-8,11-14H2,1-2H3;3-7,10-14,16,21H,8-9H2,1-2H3;3-7,10,13,17H,8-9,12H2,1-2H3/t18-,23-,29-;16-,22-,26-;2*18-,23-,27-;16-,20-,26-;2*17-,22-,26-;16-,21-,25-;13-,17-,21-/m111111111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 3725.51 g/mol, XLogP of 47.08, 20 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-2-cyclohexyl-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 158596867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).