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

C29H30ClNO6 — CID 92849031

IUPACdiethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-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](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H30ClNO6/c1-5-36-28(33)23-16(3)31-21-15-20(19-12-7-8-13-22(19)35-4)25(29(34)37-6-2)27(32)26(21)24(23)17-10-9-11-18(30)14-17/h7-14,20,24-25,31H,5-6,15H2,1-4H3/t20-,24+,25-/m1/s1
InChIKeySVGQCCBTCWANLM-DCEDVJGZSA-N
MW524.01 g/mol
LogP5.06
Rot. Bonds7

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

diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 92849031) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID92849031
Molecular FormulaC29H30ClNO6
Molecular Weight524.01 g/mol
Exact Mass523.18
IUPAC Namediethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-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](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H30ClNO6/c1-5-36-28(33)23-16(3)31-21-15-20(19-12-7-8-13-22(19)35-4)25(29(34)37-6-2)27(32)26(21)24(23)17-10-9-11-18(30)14-17/h7-14,20,24-25,31H,5-6,15H2,1-4H3/t20-,24+,25-/m1/s1
InChIKeySVGQCCBTCWANLM-DCEDVJGZSA-N
XLogP5.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

diethyl 4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 15991890
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
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 (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1024871
diethyl (4R,6R,7R)-4-(4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571739
diethyl (4R,6R,7R)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128092
diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98132925
diethyl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3833230
diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98132899
diethyl (4R,6R,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98428351

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 92849031) is diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-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](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is SVGQCCBTCWANLM-DCEDVJGZSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-5-36-28(33)23-16(3)31-21-15-20(19-12-7-8-13-22(19)35-4)25(29(34)37-6-2)27(32)26(21)24(23)17-10-9-11-18(30)14-17/h7-14,20,24-25,31H,5-6,15H2,1-4H3/t20-,24+,25-/m1/s1.
What are the key properties of diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 524.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6R,7S)-4-(3-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 92849031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).