(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C131H118F3N17O5 — CID 157081159

About (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 157081159) has the molecular formula C131H118F3N17O5 and a molecular weight of 2067.49 g/mol. Its IUPAC name is (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
• PubChem CID: 157081159
• Molecular Formula: C131H118F3N17O5
• Molecular Weight: 2067.49 g/mol
• Exact Mass: 2065.95
• IUPAC Name: (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
• SMILES: CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12.CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
• InChI: InChI=1S/C34H33N5O.C33H29FN4O.C32H28FN5O.C32H28FN3O2/c1-5-6-28-30-16-15-29-31(24-9-7-21(2)8-10-24)38-39(33(29)34(30,4)18-26(19-35)32(28)40)27-13-11-23(12-14-27)25-17-22(3)37-36-20-25;1-3-6-27-28-11-12-29-31(33(28,2)19-24(20-35)30(27)39)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-36-16-14-21;1-3-6-25-27-13-12-26-29(28-7-4-5-14-36-28)37-38(31(26)32(27,2)16-22(17-34)30(25)39)24-10-8-20(9-11-24)21-15-23(33)19-35-18-21;1-19-26-14-15-27-29(32(26,2)18-25(28(19)37)30(34)38)35-31(36(27)24-13-7-12-23(33)17-24)22-11-6-10-21(16-22)20-8-4-3-5-9-20/h7-14,17-18,20,28,30H,5-6,15-16H2,1-4H3;4-5,7-10,13-19,27-28H,3,6,11-12H2,1-2H3;4-5,7-11,14-16,18-19,25,27H,3,6,12-13H2,1-2H3;3-13,16-19,26H,14-15H2,1-2H3,(H2,34,38)/t28-,30-,34-;27-,28-,33-;25-,27-,32-;19-,26-,32-/m1111/s1
• InChIKey: ADODOSSEFQGOBA-AMCJOHMISA-N
• XLogP: 26.09
• TPSA: 318.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.49
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The IUPAC name of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 157081159) is (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

What is the SMILES notation for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The canonical SMILES for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@H]12.CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.

What is the InChIKey of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The InChIKey is ADODOSSEFQGOBA-AMCJOHMISA-N. The full InChI is InChI=1S/C34H33N5O.C33H29FN4O.C32H28FN5O.C32H28FN3O2/c1-5-6-28-30-16-15-29-31(24-9-7-21(2)8-10-24)38-39(33(29)34(30,4)18-26(19-35)32(28)40)27-13-11-23(12-14-27)25-17-22(3)37-36-20-25;1-3-6-27-28-11-12-29-31(33(28,2)19-24(20-35)30(27)39)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-36-16-14-21;1-3-6-25-27-13-12-26-29(28-7-4-5-14-36-28)37-38(31(26)32(27,2)16-22(17-34)30(25)39)24-10-8-20(9-11-24)21-15-23(33)19-35-18-21;1-19-26-14-15-27-29(32(26,2)18-25(28(19)37)30(34)38)35-31(36(27)24-13-7-12-23(33)17-24)22-11-6-10-21(16-22)20-8-4-3-5-9-20/h7-14,17-18,20,28,30H,5-6,15-16H2,1-4H3;4-5,7-10,13-19,27-28H,3,6,11-12H2,1-2H3;4-5,7-11,14-16,18-19,25,27H,3,6,12-13H2,1-2H3;3-13,16-19,26H,14-15H2,1-2H3,(H2,34,38)/t28-,30-,34-;27-,28-,33-;25-,27-,32-;19-,26-,32-/m1111/s1.

What are the key properties of (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 2067.49 g/mol, XLogP of 26.09, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 157081159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).