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

• ChemBase ID: 187454
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H27NO6/c1-5-34-27(30)18-6-10-20(11-7-18)28-25(29)15-19-14-23(32-3)24(33-4)16-22(19)26(28)17-8-12-21(31-2)13-9-17/h6-14,16,26H,5,15H2,1-4H3
• InChIKey: PJXNXWDXXZCELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243364
• PubChem CID: 4584961

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: 49.314537 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