4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid

C18H19NO4 — CID 91195745

IUPAC4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)=C(C)N=C3CCCC(=O)C32)c1
InChIInChI=1S/C18H19NO4/c1-10-15(18(21)22)16(11-5-3-6-12(9-11)23-2)17-13(19-10)7-4-8-14(17)20/h3,5-6,9,16-17H,4,7-8H2,1-2H3,(H,21,22)
InChIKeyVKPXDEPJLCVIIQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.96
Rot. Bonds3

About 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid

4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid (PubChem CID 91195745) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
PubChem CID91195745
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)O)=C(C)N=C3CCCC(=O)C32)c1
InChIInChI=1S/C18H19NO4/c1-10-15(18(21)22)16(11-5-3-6-12(9-11)23-2)17-13(19-10)7-4-8-14(17)20/h3,5-6,9,16-17H,4,7-8H2,1-2H3,(H,21,22)
InChIKeyVKPXDEPJLCVIIQ-UHFFFAOYSA-N
XLogP2.96
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 90779830
propan-2-yl (4R,4aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963200
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 6960424
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
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7087031
cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6961360
cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The IUPAC name of 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid (CID 91195745) is 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid is COc1cccc(C2C(C(=O)O)=C(C)N=C3CCCC(=O)C32)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The InChIKey is VKPXDEPJLCVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-15(18(21)22)16(11-5-3-6-12(9-11)23-2)17-13(19-10)7-4-8-14(17)20/h3,5-6,9,16-17H,4,7-8H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 91195745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).