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

C29H42N2O2 — CID 67750639

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

(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750639) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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: (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67750639
• Molecular Formula: C29H42N2O2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.32
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C29H42N2O2/c1-19(2)31(18-20-8-6-5-7-9-20)27(33)24-12-11-22-21-10-13-25-29(4,17-15-26(32)30-25)23(21)14-16-28(22,24)3/h5-9,19,21-25H,10-18H2,1-4H3,(H,30,32)/t21-,22-,23+,24?,25?,28-,29+/m0/s1
• InChIKey: XNDWEVSJRWKMIB-CRHCYFAASA-N
• XLogP: 5.56
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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 (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67750639) is (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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 (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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 (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)N(Cc1ccccc1)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is XNDWEVSJRWKMIB-CRHCYFAASA-N. The full InChI is InChI=1S/C29H42N2O2/c1-19(2)31(18-20-8-6-5-7-9-20)27(33)24-12-11-22-21-10-13-25-29(4,17-15-26(32)30-25)23(21)14-16-28(22,24)3/h5-9,19,21-25H,10-18H2,1-4H3,(H,30,32)/t21-,22-,23+,24?,25?,28-,29+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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 450.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-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 67750639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).