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

• ChemBase ID: 186814
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OCC)cc(c(c2)OC)OC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(c2ccc(cc2)C(=O)OC)C(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H27NO6/c1-5-34-21-12-8-17(9-13-21)26-22-16-24(32-3)23(31-2)14-19(22)15-25(29)28(26)20-10-6-18(7-11-20)27(30)33-4/h6-14,16,26H,5,15H2,1-4H3
• InChIKey: IMDIWKAAAAZQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242724
• PubChem CID: 3745586

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.332101
• LogD (pH = 7.4): 4.332101
• Log P: 4.332101
• Molar Refractivity: 127.7597 cm^3
• Polarizability: 49.31441 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds