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

C33H40N2O2 — CID 57043120

About (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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,N-dibenzyl-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 57043120) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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,N-dibenzyl-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: 57043120
• Molecular Formula: C33H40N2O2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.31
• IUPAC Name: (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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: C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)N(Cc4ccccc4)Cc4ccccc4)=C[C@]3(C)[C@@H]1CC2
• InChI: InChI=1S/C33H40N2O2/c1-32-18-9-14-27(32)25-15-16-29-33(2,28(25)17-19-32)20-26(30(36)34-29)31(37)35(21-23-10-5-3-6-11-23)22-24-12-7-4-8-13-24/h3-8,10-13,20,25,27-29H,9,14-19,21-22H2,1-2H3,(H,34,36)/t25-,27-,28+,29?,32-,33+/m0/s1
• InChIKey: BCXLNTHHUBIJSP-DWYUVXKBSA-N
• XLogP: 6.27
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• 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	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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,N-dibenzyl-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,N-dibenzyl-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 57043120) is (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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,N-dibenzyl-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,N-dibenzyl-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 C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)N(Cc4ccccc4)Cc4ccccc4)=C[C@]3(C)[C@@H]1CC2.

What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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 BCXLNTHHUBIJSP-DWYUVXKBSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-32-18-9-14-27(32)25-15-16-29-33(2,28(25)17-19-32)20-26(30(36)34-29)31(37)35(21-23-10-5-3-6-11-23)22-24-12-7-4-8-13-24/h3-8,10-13,20,25,27-29H,9,14-19,21-22H2,1-2H3,(H,34,36)/t25-,27-,28+,29?,32-,33+/m0/s1.

What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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,N-dibenzyl-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 496.70 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aS,9bR,11aS)-N,N-dibenzyl-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 57043120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).