2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 123762
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2c(C(C1c1ccccc1)C(=O)O)cccc2)C
• Canonical SMILES: CN1C(c2ccccc2)C(C(=O)O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H15NO3/c1-18-15(11-7-3-2-4-8-11)14(17(20)21)12-9-5-6-10-13(12)16(18)19/h2-10,14-15H,1H3,(H,20,21)
• InChIKey: BLTJXHMXPMPPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162218115
• PubChem CID: 13308538

CALCULATED PROPERTIES

• Acid pKa: 4.05036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0128167
• LogD (pH = 7.4): -0.655461
• Log P: 2.4740188
• Molar Refractivity: 78.6081 cm^3
• Polarizability: 29.896152 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true