ethyl 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase ID: 187515
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OCC)cc(c(c2)OC)OC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(c2ccc(cc2)C(=O)OCC)C(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H29NO6/c1-5-34-22-13-9-18(10-14-22)27-23-17-25(33-4)24(32-3)15-20(23)16-26(30)29(27)21-11-7-19(8-12-21)28(31)35-6-2/h7-15,17,27H,5-6,16H2,1-4H3
• InChIKey: LAKNRJAMQJKKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC Traditional name: ethyl 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

Database IDs

• PubChem SID: 164243425
• PubChem CID: 3248712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6889086
• LogD (pH = 7.4): 4.6889086
• Log P: 4.6889086
• Molar Refractivity: 132.5083 cm^3
• Polarizability: 51.154007 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds