2-cyclopentyl-3-(2-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 40094
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: N1(C(=O)c2c(C(C1c1c(OC)cccc1)C(=O)O)cccc2)C1CCCC1
• Canonical SMILES: COc1ccccc1C1N(C2CCCC2)C(=O)c2c(C1C(=O)O)cccc2
• InChI: InChI=1S/C22H23NO4/c1-27-18-13-7-6-12-17(18)20-19(22(25)26)15-10-4-5-11-16(15)21(24)23(20)14-8-2-3-9-14/h4-7,10-14,19-20H,2-3,8-9H2,1H3,(H,25,26)
• InChIKey: IAWYODOZPPLOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-3-(2-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopentyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-Cyclopentyl-3-(2-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

Database IDs

• MDL Number: MFCD03001237
• PubChem SID: 162044857
• PubChem CID: 2763388

CALCULATED PROPERTIES

• Acid pKa: 4.025285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1857665
• LogD (pH = 7.4): 0.5266252
• Log P: 3.6710496
• Molar Refractivity: 101.4845 cm^3
• Polarizability: 39.054382 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%