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

• ChemBase ID: 40303
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)O)cccc2)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1C(C(=O)O)c2ccccc2C(=O)N1C1CCCC1
• InChI: InChI=1S/C22H23NO4/c1-27-16-12-10-14(11-13-16)20-19(22(25)26)17-8-4-5-9-18(17)21(24)23(20)15-6-2-3-7-15/h4-5,8-13,15,19-20H,2-3,6-7H2,1H3,(H,25,26)
• InChIKey: LPGJFDJKGZMMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001196
• PubChem SID: 162045066
• PubChem CID: 2763441

CALCULATED PROPERTIES

• Acid pKa: 4.0234456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1840017
• LogD (pH = 7.4): 0.5255445
• Log P: 3.6710496
• Molar Refractivity: 101.4845 cm^3
• Polarizability: 39.054115 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%