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

C27H46N2O2 — CID 57325083

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57325083) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 57325083
• Molecular Formula: C27H46N2O2
• Molecular Weight: 430.68 g/mol
• Exact Mass: 430.36
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
• SMILES: CC(C)(C)CC(C)(C)NC(=O)C1C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O
• InChI: InChI=1S/C27H46N2O2/c1-24(2,3)16-25(4,5)29-23(31)18-15-27(7)20-12-14-26(6)13-8-9-19(26)17(20)10-11-21(27)28-22(18)30/h17-21H,8-16H2,1-7H3,(H,28,30)(H,29,31)/t17-,18?,19-,20+,21?,26-,27+/m0/s1
• InChIKey: LRHHVALMAZCIKD-ZIXOKIAHSA-N
• XLogP: 5.45
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57325083) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is CC(C)(C)CC(C)(C)NC(=O)C1C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O.

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

The InChIKey is LRHHVALMAZCIKD-ZIXOKIAHSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-24(2,3)16-25(4,5)29-23(31)18-15-27(7)20-12-14-26(6)13-8-9-19(26)17(20)10-11-21(27)28-22(18)30/h17-21H,8-16H2,1-7H3,(H,28,30)(H,29,31)/t17-,18?,19-,20+,21?,26-,27+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 430.68 g/mol, XLogP of 5.45, 3 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)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57325083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).