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

• ChemBase ID: 200171
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C27H29NO5/c1-5-32-24-15-19-16-26(29)28(20-9-13-22(31-4)14-10-20)27(23(19)17-25(24)33-6-2)18-7-11-21(30-3)12-8-18/h7-15,17,27H,5-6,16H2,1-4H3
• InChIKey: PXFIGWQJJVTBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256081
• PubChem CID: 3822244

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5277605
• LogD (pH = 7.4): 4.5277605
• Log P: 4.5277605
• Molar Refractivity: 126.9462 cm^3
• Polarizability: 49.247894 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds