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

C34H42N2O2 — CID 57217643

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCc1ccc(CC(NC(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)cc1
InChIInChI=1S/C34H42N2O2/c1-22-9-11-23(12-10-22)21-29(24-7-5-4-6-8-24)35-32(38)28-15-14-26-25-13-16-30-34(3,20-18-31(37)36-30)27(25)17-19-33(26,28)2/h4-12,18,20,25-30H,13-17,19,21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27+,28?,29?,30?,33-,34+/m0/s1
InChIKeyXSZQGXKWUSXYJY-NDMAWYKISA-N
MW510.72 g/mol
LogP6.31
Rot. Bonds5

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 57217643) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-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)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID57217643
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCc1ccc(CC(NC(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)cc1
InChIInChI=1S/C34H42N2O2/c1-22-9-11-23(12-10-22)21-29(24-7-5-4-6-8-24)35-32(38)28-15-14-26-25-13-16-30-34(3,20-18-31(37)36-30)27(25)17-19-33(26,28)2/h4-12,18,20,25-30H,13-17,19,21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27+,28?,29?,30?,33-,34+/m0/s1
InChIKeyXSZQGXKWUSXYJY-NDMAWYKISA-N
XLogP6.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-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)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 57217643) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-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)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-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)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is Cc1ccc(CC(NC(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)c2ccccc2)cc1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is XSZQGXKWUSXYJY-NDMAWYKISA-N. The full InChI is InChI=1S/C34H42N2O2/c1-22-9-11-23(12-10-22)21-29(24-7-5-4-6-8-24)35-32(38)28-15-14-26-25-13-16-30-34(3,20-18-31(37)36-30)27(25)17-19-33(26,28)2/h4-12,18,20,25-30H,13-17,19,21H2,1-3H3,(H,35,38)(H,36,37)/t25-,26-,27+,28?,29?,30?,33-,34+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 510.72 g/mol, XLogP of 6.31, 5 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-N-[2-(4-methylphenyl)-1-phenylethyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 57217643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).