(3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C34H44N2O2 — CID 57024100

About (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57024100) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 57024100
• Molecular Formula: C34H44N2O2
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.34
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• SMILES: CCN1C(=O)C(C(=O)NC(c2ccccc2)c2ccccc2)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
• InChI: InChI=1S/C34H44N2O2/c1-4-36-29-18-17-25-27-16-11-20-33(27,2)21-19-28(25)34(29,3)22-26(32(36)38)31(37)35-30(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,25-30H,4,11,16-22H2,1-3H3,(H,35,37)/t25-,26?,27-,28+,29?,33-,34+/m0/s1
• InChIKey: LMNADTDPJKYXGG-MTCYEWPRSA-N
• XLogP: 6.76
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 57024100) is (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CCN1C(=O)C(C(=O)NC(c2ccccc2)c2ccccc2)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.

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

The InChIKey is LMNADTDPJKYXGG-MTCYEWPRSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-4-36-29-18-17-25-27-16-11-20-33(27,2)21-19-28(25)34(29,3)22-26(32(36)38)31(37)35-30(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,25-30H,4,11,16-22H2,1-3H3,(H,35,37)/t25-,26?,27-,28+,29?,33-,34+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 512.74 g/mol, XLogP of 6.76, 5 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-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57024100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).