(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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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

C197H174N20O9 — CID 158931262

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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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(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(-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.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.3C33H29N3O2.C33H29N3O.C31H26N4O/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;1-21-9-7-8-12-27(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;1-20-26-16-15-25-28(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/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;3-15,18,21,29,37H,16-17,20H2,1-2H3;4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,26H,15-16H2,1-2H3/t22-,30-,34-;21-,28-,33-;2*21-,29-,33-;22-,29-,33-;20-,26-,31-/m111111/s1
InChIKeyJJBYGWULDKFOCA-JZAFGMTMSA-N
MW2965.69 g/mol
LogP39.29
Rot. Bonds22

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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 158931262) has the molecular formula C197H174N20O9 and a molecular weight of 2965.69 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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 CID158931262
Molecular FormulaC197H174N20O9
Molecular Weight2965.69 g/mol
Exact Mass2963.38
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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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(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(-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.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.3C33H29N3O2.C33H29N3O.C31H26N4O/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;1-21-9-7-8-12-27(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;1-20-26-16-15-25-28(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/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;3-15,18,21,29,37H,16-17,20H2,1-2H3;4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,26H,15-16H2,1-2H3/t22-,30-,34-;21-,28-,33-;2*21-,29-,33-;22-,29-,33-;20-,26-,31-/m111111/s1
InChIKeyJJBYGWULDKFOCA-JZAFGMTMSA-N
XLogP39.29
TPSA398.47 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002965.69
LogP ≤ 539.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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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Related Compounds

(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-3-phenyl-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)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-[4-(hydroxymethyl)phenyl]phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 157664383
CID 158229864
CID 158229864
Ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate;ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate;10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylic acid;methyl 9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
CID 158974211
1-Tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
CID 160663489
4-(3-Tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
CID 161427915
1-Tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
CID 165038149

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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 158931262) 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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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(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(-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.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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 JJBYGWULDKFOCA-JZAFGMTMSA-N. The full InChI is InChI=1S/C34H32N4O.3C33H29N3O2.C33H29N3O.C31H26N4O/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;1-21-9-7-8-12-27(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;1-20-26-16-15-25-28(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/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;3-15,18,21,29,37H,16-17,20H2,1-2H3;4-16,19,22,29H,17-18H2,1-3H3;3-14,17-18,20,26H,15-16H2,1-2H3/t22-,30-,34-;21-,28-,33-;2*21-,29-,33-;22-,29-,33-;20-,26-,31-/m111111/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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 2965.69 g/mol, XLogP of 39.29, 22 rotatable bonds, 2 hydrogen bond donors, and 28 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-7-oxo-1-(4-phenylphenyl)-3-pyridin-2-yl-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-[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-[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 158931262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).