4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

• ChemBase ID: 198869
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OC)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(c(c1)OC)OC)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32)
• InChIKey: NMSWRVWDNXRBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic acid

Database IDs

• PubChem SID: 164254779
• PubChem CID: 2948248

CALCULATED PROPERTIES

• Acid pKa: 4.1296625
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.799878
• LogD (pH = 7.4): 1.1052846
• Log P: 4.1853433
• Molar Refractivity: 134.2024 cm^3
• Polarizability: 51.594463 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds