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

C35H43ClN2O2 — CID 57300518

About (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 57300518) has the molecular formula C35H43ClN2O2 and a molecular weight of 559.19 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 57300518
• Molecular Formula: C35H43ClN2O2
• Molecular Weight: 559.19 g/mol
• Exact Mass: 558.30
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C35H43ClN2O2/c1-33(2,3)22-11-15-29(28(36)21-22)38(23-9-7-6-8-10-23)32(40)27-14-13-25-24-12-16-30-35(5,20-18-31(39)37-30)26(24)17-19-34(25,27)4/h6-11,15,18,20-21,24-27,30H,12-14,16-17,19H2,1-5H3,(H,37,39)/t24-,25-,26+,27?,30?,34-,35+/m0/s1
• InChIKey: JHMZYLJQKGFTTR-TUDOLDOUSA-N
• XLogP: 8.22
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.19
LogP ≤ 5	8.22
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-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 57300518) is (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)c(Cl)c1.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is JHMZYLJQKGFTTR-TUDOLDOUSA-N. The full InChI is InChI=1S/C35H43ClN2O2/c1-33(2,3)22-11-15-29(28(36)21-22)38(23-9-7-6-8-10-23)32(40)27-14-13-25-24-12-16-30-35(5,20-18-31(39)37-30)26(24)17-19-34(25,27)4/h6-11,15,18,20-21,24-27,30H,12-14,16-17,19H2,1-5H3,(H,37,39)/t24-,25-,26+,27?,30?,34-,35+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-N-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 559.19 g/mol, XLogP of 8.22, 3 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-(4-tert-butyl-2-chlorophenyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 57300518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).