benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H33NO6 — CID 1113418

IUPACbenzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C33H33NO6/c1-20-30(33(36)40-19-21-8-6-5-7-9-21)31(26-15-14-25(38-3)18-29(26)39-4)32-27(34-20)16-23(17-28(32)35)22-10-12-24(37-2)13-11-22/h5-15,18,23,31,34H,16-17,19H2,1-4H3/t23-,31+/m0/s1
InChIKeyGPOALINDVRBIKG-GTYOFVGBSA-N
MW539.63 g/mol
LogP5.82
Rot. Bonds8

About benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113418) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1113418
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Namebenzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C33H33NO6/c1-20-30(33(36)40-19-21-8-6-5-7-9-21)31(26-15-14-25(38-3)18-29(26)39-4)32-27(34-20)16-23(17-28(32)35)22-10-12-24(37-2)13-11-22/h5-15,18,23,31,34H,16-17,19H2,1-4H3/t23-,31+/m0/s1
InChIKeyGPOALINDVRBIKG-GTYOFVGBSA-N
XLogP5.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360798
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
benzyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361284
2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084604
butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052886
[(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5431480
[(2R)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707025
benzyl (4S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113426
benzyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864981
benzyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361747
benzyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007712
ethyl (4S,7S)-7-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007466

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113418) is benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1.
What is the InChIKey of benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GPOALINDVRBIKG-GTYOFVGBSA-N. The full InChI is InChI=1S/C33H33NO6/c1-20-30(33(36)40-19-21-8-6-5-7-9-21)31(26-15-14-25(38-3)18-29(26)39-4)32-27(34-20)16-23(17-28(32)35)22-10-12-24(37-2)13-11-22/h5-15,18,23,31,34H,16-17,19H2,1-4H3/t23-,31+/m0/s1.
What are the key properties of benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).