diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C29H29Cl2NO6 — CID 98128172

IUPACdiethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H29Cl2NO6/c1-5-37-28(34)23-15(3)32-22-14-20(16-8-7-9-18(12-16)36-4)25(29(35)38-6-2)27(33)26(22)24(23)19-11-10-17(30)13-21(19)31/h7-13,20,24-25,32H,5-6,14H2,1-4H3/t20-,24-,25-/m1/s1
InChIKeyGJLPHFLTOMXGTC-NIJXNBFTSA-N
MW558.46 g/mol
LogP5.72
Rot. Bonds7

About diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98128172) has the molecular formula C29H29Cl2NO6 and a molecular weight of 558.46 g/mol. Its IUPAC name is diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID98128172
Molecular FormulaC29H29Cl2NO6
Molecular Weight558.46 g/mol
Exact Mass557.14
IUPAC Namediethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H29Cl2NO6/c1-5-37-28(34)23-15(3)32-22-14-20(16-8-7-9-18(12-16)36-4)25(29(35)38-6-2)27(33)26(22)24(23)19-11-10-17(30)13-21(19)31/h7-13,20,24-25,32H,5-6,14H2,1-4H3/t20-,24-,25-/m1/s1
InChIKeyGJLPHFLTOMXGTC-NIJXNBFTSA-N
XLogP5.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate 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

diethyl (4R,6R,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
diethyl (4R,6R,7R)-4-(2,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100879628
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396
diethyl (4S,6S,7R)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1024970
diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128148
diethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3714176
diethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433426
diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433377
diethyl (4S,6R,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433477
diethyl (4R,6R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548236
diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1230734
diethyl (4R,6R,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571723

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98128172) is diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is GJLPHFLTOMXGTC-NIJXNBFTSA-N. The full InChI is InChI=1S/C29H29Cl2NO6/c1-5-37-28(34)23-15(3)32-22-14-20(16-8-7-9-18(12-16)36-4)25(29(35)38-6-2)27(33)26(22)24(23)19-11-10-17(30)13-21(19)31/h7-13,20,24-25,32H,5-6,14H2,1-4H3/t20-,24-,25-/m1/s1.
What are the key properties of diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 558.46 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98128172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).