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

C29H40N2O3 — CID 57004855

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

(3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57004855) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 57004855
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
• SMILES: COc1ccccc1C(C)(C)NC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O
• InChI: InChI=1S/C29H40N2O3/c1-27(2,22-9-6-7-11-23(22)34-5)31-26(33)19-17-29(4)21-14-16-28(3)15-8-10-20(28)18(21)12-13-24(29)30-25(19)32/h6-7,9,11,17-18,20-21,24H,8,10,12-16H2,1-5H3,(H,30,32)(H,31,33)/t18-,20-,21+,24?,28-,29+/m0/s1
• InChIKey: IMTGFHZGMGSRNG-AVJODASFSA-N
• XLogP: 5.10
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57004855) is (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is COc1ccccc1C(C)(C)NC(=O)C1=C[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,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?

The InChIKey is IMTGFHZGMGSRNG-AVJODASFSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-27(2,22-9-6-7-11-23(22)34-5)31-26(33)19-17-29(4)21-14-16-28(3)15-8-10-20(28)18(21)12-13-24(29)30-25(19)32/h6-7,9,11,17-18,20-21,24H,8,10,12-16H2,1-5H3,(H,30,32)(H,31,33)/t18-,20-,21+,24?,28-,29+/m0/s1.

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

(3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aS,9bR,11aS)-N-[2-(2-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).