methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C25H24ClNO3 — CID 7182239

IUPACmethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO3/c1-14-4-6-17(7-5-14)23-22(25(29)30-3)15(2)27-20-12-18(13-21(28)24(20)23)16-8-10-19(26)11-9-16/h4-11,18,23-24H,12-13H2,1-3H3/t18-,23-,24?/m1/s1
InChIKeyDRGWADOWCFXVAR-OTEJXCMMSA-N
MW421.92 g/mol
LogP5.40
Rot. Bonds3

About methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7182239) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7182239
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Namemethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO3/c1-14-4-6-17(7-5-14)23-22(25(29)30-3)15(2)27-20-12-18(13-21(28)24(20)23)16-8-10-19(26)11-9-16/h4-11,18,23-24H,12-13H2,1-3H3/t18-,23-,24?/m1/s1
InChIKeyDRGWADOWCFXVAR-OTEJXCMMSA-N
XLogP5.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089929
methyl (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089866
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090445
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910077
[(2S)-butan-2-yl] (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090227
ethyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902538
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910111
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910108
methyl (4S,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909937
methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6965958

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7182239) is methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(C)N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is DRGWADOWCFXVAR-OTEJXCMMSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-14-4-6-17(7-5-14)23-22(25(29)30-3)15(2)27-20-12-18(13-21(28)24(20)23)16-8-10-19(26)11-9-16/h4-11,18,23-24H,12-13H2,1-3H3/t18-,23-,24?/m1/s1.
What are the key properties of methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 421.92 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7182239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).