(5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate

C154H179N15O9 — CID 167657047

About (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate

(5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate (PubChem CID 167657047) has the molecular formula C154H179N15O9 and a molecular weight of 2384.22 g/mol. Its IUPAC name is (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

• Compound Name: (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate
• PubChem CID: 167657047
• Molecular Formula: C154H179N15O9
• Molecular Weight: 2384.22 g/mol
• Exact Mass: 2382.40
• IUPAC Name: (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.CC[C@@H]1C(=O)CC[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.Cn1nc2c(c1-c1ccccc1)CC[C@H]1C(Cc3ccccc3)(Cc3ccccc3)C(=O)CC[C@]21C.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](Cc3ccccc3)C(=O)CC[C@]21C.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](c3ccccc3)C(=O)CC[C@]21C
• InChI: InChI=1S/C33H34N2O.C26H28N2O.C25H26N2O.C19H23N3O.C19H22N2O.C17H24N2O3.C15H22N2O/c1-32-21-20-29(36)33(22-24-12-6-3-7-13-24,23-25-14-8-4-9-15-25)28(32)19-18-27-30(35(2)34-31(27)32)26-16-10-5-11-17-26;1-26-16-15-23(29)21(17-18-9-5-3-6-10-18)22(26)14-13-20-24(28(2)27-25(20)26)19-11-7-4-8-12-19;1-25-16-15-21(28)22(17-9-5-3-6-10-17)20(25)14-13-19-23(27(2)26-24(19)25)18-11-7-4-8-12-18;1-12-14-8-7-13-17(15-6-4-5-11-20-15)22(3)21-18(13)19(14,2)10-9-16(12)23;1-12-15-9-8-14-17(13-6-4-3-5-7-13)20-21-18(14)19(15,2)11-10-16(12)22;1-5-22-16(21)14-11-6-7-12-10(2)13(20)8-9-17(12,3)15(11)18-19(14)4;1-4-11-12-6-5-10-9-17(3)16-14(10)15(12,2)8-7-13(11)18/h3-17,28H,18-23H2,1-2H3;3-12,21-22H,13-17H2,1-2H3;3-12,20,22H,13-16H2,1-2H3;4-6,11-12,14H,7-10H2,1-3H3;3-7,12,15H,8-11H2,1-2H3,(H,20,21);10,12H,5-9H2,1-4H3;9,11-12H,4-8H2,1-3H3/t28-,32+;21-,22-,26-;20-,22-,25-;12-,14-,19-;12-,15-,19-;10-,12-,17-;11-,12-,15-/m1000000/s1
• InChIKey: RKGJKDOFANWRMH-IPWHSVBXSA-N
• XLogP: 29.17
• TPSA: 294.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.22
LogP ≤ 5	29.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate?

The IUPAC name of (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate (CID 167657047) is (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate.

What is the SMILES notation for (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate?

The canonical SMILES for (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1c2c(nn1C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.CC[C@@H]1C(=O)CC[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.Cn1nc2c(c1-c1ccccc1)CC[C@H]1C(Cc3ccccc3)(Cc3ccccc3)C(=O)CC[C@]21C.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](Cc3ccccc3)C(=O)CC[C@]21C.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](c3ccccc3)C(=O)CC[C@]21C.

What is the InChIKey of (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate?

The InChIKey is RKGJKDOFANWRMH-IPWHSVBXSA-N. The full InChI is InChI=1S/C33H34N2O.C26H28N2O.C25H26N2O.C19H23N3O.C19H22N2O.C17H24N2O3.C15H22N2O/c1-32-21-20-29(36)33(22-24-12-6-3-7-13-24,23-25-14-8-4-9-15-25)28(32)19-18-27-30(35(2)34-31(27)32)26-16-10-5-11-17-26;1-26-16-15-23(29)21(17-18-9-5-3-6-10-18)22(26)14-13-20-24(28(2)27-25(20)26)19-11-7-4-8-12-19;1-25-16-15-21(28)22(17-9-5-3-6-10-17)20(25)14-13-19-23(27(2)26-24(19)25)18-11-7-4-8-12-18;1-12-14-8-7-13-17(15-6-4-5-11-20-15)22(3)21-18(13)19(14,2)10-9-16(12)23;1-12-15-9-8-14-17(13-6-4-3-5-7-13)20-21-18(14)19(15,2)11-10-16(12)22;1-5-22-16(21)14-11-6-7-12-10(2)13(20)8-9-17(12,3)15(11)18-19(14)4;1-4-11-12-6-5-10-9-17(3)16-14(10)15(12,2)8-7-13(11)18/h3-17,28H,18-23H2,1-2H3;3-12,21-22H,13-17H2,1-2H3;3-12,20,22H,13-16H2,1-2H3;4-6,11-12,14H,7-10H2,1-3H3;3-7,12,15H,8-11H2,1-2H3,(H,20,21);10,12H,5-9H2,1-4H3;9,11-12H,4-8H2,1-3H3/t28-,32+;21-,22-,26-;20-,22-,25-;12-,14-,19-;12-,15-,19-;10-,12-,17-;11-,12-,15-/m1000000/s1.

What are the key properties of (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate?

(5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate has a molecular weight of 2384.22 g/mol, XLogP of 29.17, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6R,9aS)-2,9a-dimethyl-3,6-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,9aS)-6-benzyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,9aS)-6,6-dibenzyl-2,9a-dimethyl-3-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aS)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 167657047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).