(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate

C32H44N2O4 — CID 155276924

IUPAC(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
SMILESCc1ccc(COC(=O)N2C(=O)C=C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]5[C@@H]4CC[C@@H]23)cc1
InChIInChI=1S/C32H44N2O4/c1-20-7-9-21(10-8-20)19-38-29(37)34-26-14-11-22-23-12-13-25(28(36)33-30(2,3)4)31(23,5)17-15-24(22)32(26,6)18-16-27(34)35/h7-10,16,18,22-26H,11-15,17,19H2,1-6H3,(H,33,36)/t22-,23-,24-,25+,26+,31-,32+/m0/s1
InChIKeyWQINJDVDVHLOBZ-KCPCUIIGSA-N
MW520.71 g/mol
LogP6.17
Rot. Bonds3

About (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate

(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate (PubChem CID 155276924) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
PubChem CID155276924
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
SMILESCc1ccc(COC(=O)N2C(=O)C=C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]5[C@@H]4CC[C@@H]23)cc1
InChIInChI=1S/C32H44N2O4/c1-20-7-9-21(10-8-20)19-38-29(37)34-26-14-11-22-23-12-13-25(28(36)33-30(2,3)4)31(23,5)17-15-24(22)32(26,6)18-16-27(34)35/h7-10,16,18,22-26H,11-15,17,19H2,1-6H3,(H,33,36)/t22-,23-,24-,25+,26+,31-,32+/m0/s1
InChIKeyWQINJDVDVHLOBZ-KCPCUIIGSA-N
XLogP6.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate 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 (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate (CID 155276924) is (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate is Cc1ccc(COC(=O)N2C(=O)C=C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]5[C@@H]4CC[C@@H]23)cc1.
What is the InChIKey of (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The InChIKey is WQINJDVDVHLOBZ-KCPCUIIGSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-20-7-9-21(10-8-20)19-38-29(37)34-26-14-11-22-23-12-13-25(28(36)33-30(2,3)4)31(23,5)17-15-24(22)32(26,6)18-16-27(34)35/h7-10,16,18,22-26H,11-15,17,19H2,1-6H3,(H,33,36)/t22-,23-,24-,25+,26+,31-,32+/m0/s1.
What are the key properties of (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate has a molecular weight of 520.71 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate is sourced from PubChem (CID 155276924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).