methyl 4-(2-methyl-1-oxo-1,2-dihydroisoquinoline-4-amido)benzoate

• ChemBase ID: 224872
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H16N2O4/c1-21-11-16(14-5-3-4-6-15(14)18(21)23)17(22)20-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,20,22)
• InChIKey: QJCKSTTYTCSITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methyl-1-oxo-1,2-dihydroisoquinoline-4-amido)benzoate
• IUPAC Traditional name: methyl 4-(2-methyl-1-oxoisoquinoline-4-amido)benzoate

Database IDs

• PubChem SID: 164280782
• PubChem CID: 52905404

CALCULATED PROPERTIES

• Acid pKa: 13.049834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4767718
• LogD (pH = 7.4): 2.4767709
• Log P: 2.4767718
• Molar Refractivity: 94.6343 cm^3
• Polarizability: 34.84459 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds