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

C34H42N2O3 — CID 67750495

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

(3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750495) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67750495
• Molecular Formula: C34H42N2O3
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.32
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: COc1ccc(CC(NC(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)cc1
• InChI: InChI=1S/C34H42N2O3/c1-33-19-17-27-25(13-16-30-34(27,2)20-18-31(37)36-30)26(33)14-15-28(33)32(38)35-29(23-7-5-4-6-8-23)21-22-9-11-24(39-3)12-10-22/h4-12,18,20,25-30H,13-17,19,21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27+,28?,29?,30?,33-,34+/m0/s1
• InChIKey: DIDUKDRMZSGGAF-NDMAWYKISA-N
• XLogP: 6.01
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67750495) is (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is COc1ccc(CC(NC(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)cc1.

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

The InChIKey is DIDUKDRMZSGGAF-NDMAWYKISA-N. The full InChI is InChI=1S/C34H42N2O3/c1-33-19-17-27-25(13-16-30-34(27,2)20-18-31(37)36-30)26(33)14-15-28(33)32(38)35-29(23-7-5-4-6-8-23)21-22-9-11-24(39-3)12-10-22/h4-12,18,20,25-30H,13-17,19,21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27+,28?,29?,30?,33-,34+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 526.72 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).