methyl 4-[6,7-diethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase ID: 198546
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(cc1)OC)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C28H29NO6/c1-5-34-24-15-20-16-26(30)29(21-11-7-19(8-12-21)28(31)33-4)27(23(20)17-25(24)35-6-2)18-9-13-22(32-3)14-10-18/h7-15,17,27H,5-6,16H2,1-4H3
• InChIKey: DWRXWRJWLYVXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[6,7-diethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[6,7-diethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

Database IDs

• PubChem SID: 164254456
• PubChem CID: 3765061

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: 51.153893 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