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

• ChemBase ID: 200676
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC
• InChI: InChI=1S/C29H31NO6/c1-5-34-25-16-21-17-27(31)30(22-12-8-20(9-13-22)29(32)36-7-3)28(24(21)18-26(25)35-6-2)19-10-14-23(33-4)15-11-19/h8-16,18,28H,5-7,17H2,1-4H3
• InChIKey: CRDHEFCJGXPHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256586
• PubChem CID: 5168430

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.045717
• LogD (pH = 7.4): 5.045717
• Log P: 5.045717
• Molar Refractivity: 137.2569 cm^3
• Polarizability: 52.993942 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds