6,7-diethoxy-2-(4-methoxyphenyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-one

• ChemBase ID: 194430
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: N1(C(=O)Cc2c(C1c1ccccc1)cc(c(c2)OCC)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H27NO4/c1-4-30-23-15-19-16-25(28)27(20-11-13-21(29-3)14-12-20)26(18-9-7-6-8-10-18)22(19)17-24(23)31-5-2/h6-15,17,26H,4-5,16H2,1-3H3
• InChIKey: TUTSOCBJGXIYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-2-(4-methoxyphenyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 6,7-diethoxy-2-(4-methoxyphenyl)-1-phenyl-1,4-dihydroisoquinolin-3-one

Database IDs

• PubChem SID: 164250340
• PubChem CID: 3546293

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6854315
• LogD (pH = 7.4): 4.6854315
• Log P: 4.6854315
• Molar Refractivity: 120.483 cm^3
• Polarizability: 46.734745 Å^3
• Polar Surface Area: 48.0 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds