(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

C34H44N2O2 — CID 67750876

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750876) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67750876
• Molecular Formula: C34H44N2O2
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.34
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: Cc1ccc(CC(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2)cc1
• InChI: InChI=1S/C34H44N2O2/c1-22-9-11-23(12-10-22)21-29(24-7-5-4-6-8-24)35-32(38)28-15-14-26-25-13-16-30-34(3,20-18-31(37)36-30)27(25)17-19-33(26,28)2/h4-12,25-30H,13-21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27-,28+,29?,30+,33-,34+/m0/s1
• InChIKey: XIBYICPAGRZRAB-RXLRHNKRSA-N
• XLogP: 6.53
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67750876) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is Cc1ccc(CC(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2)cc1.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is XIBYICPAGRZRAB-RXLRHNKRSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-22-9-11-23(12-10-22)21-29(24-7-5-4-6-8-24)35-32(38)28-15-14-26-25-13-16-30-34(3,20-18-31(37)36-30)27(25)17-19-33(26,28)2/h4-12,25-30H,13-21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27-,28+,29?,30+,33-,34+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 512.74 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).