3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H19NO3 — CID 4179670

IUPAC3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)c(C)c1
InChIInChI=1S/C19H19NO3/c1-11-8-9-13(12(2)10-11)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)3/h4-10,16-17H,1-3H3,(H,22,23)
InChIKeyXKNUFCORHGLWRB-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4179670) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4179670
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)c(C)c1
InChIInChI=1S/C19H19NO3/c1-11-8-9-13(12(2)10-11)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)3/h4-10,16-17H,1-3H3,(H,22,23)
InChIKeyXKNUFCORHGLWRB-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4179670) is 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is XKNUFCORHGLWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-8-9-13(12(2)10-11)17-16(19(22)23)14-6-4-5-7-15(14)18(21)20(17)3/h4-10,16-17H,1-3H3,(H,22,23).
What are the key properties of 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4179670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).