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

C33H40N2O2 — CID 67750875

About (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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 67750875) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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: 67750875
• Molecular Formula: C33H40N2O2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.31
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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: C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C33H40N2O2/c1-32-19-17-26-24(13-16-29-33(26,2)20-18-30(36)35-29)25(32)14-15-27(32)31(37)34-28(23-11-7-4-8-12-23)21-22-9-5-3-6-10-22/h3-12,18,20,24-29H,13-17,19,21H2,1-2H3,(H,34,37)(H,35,36)/t24-,25-,26+,27?,28-,29?,32-,33+/m0/s1
• InChIKey: MIJVSUJUUANGRT-MJAIHMOYSA-N
• XLogP: 6.00
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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 67750875) is (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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 C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)CC[C@@H]12.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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 MIJVSUJUUANGRT-MJAIHMOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-32-19-17-26-24(13-16-29-33(26,2)20-18-30(36)35-29)25(32)14-15-27(32)31(37)34-28(23-11-7-4-8-12-23)21-22-9-5-3-6-10-22/h3-12,18,20,24-29H,13-17,19,21H2,1-2H3,(H,34,37)(H,35,36)/t24-,25-,26+,27?,28-,29?,32-,33+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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-[(1S)-1,2-diphenylethyl]-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 496.70 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-N-[(1S)-1,2-diphenylethyl]-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 67750875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).