1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 214092
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23NO4/c1-23-17-6-4-14(5-7-17)10-20(22)21-9-8-15-11-18(24-2)19(25-3)12-16(15)13-21/h4-7,11-12H,8-10,13H2,1-3H3
• InChIKey: GVIKNTWMFMTKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164270002
• PubChem CID: 4869432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5427516
• LogD (pH = 7.4): 2.5427516
• Log P: 2.5427516
• Molar Refractivity: 96.293 cm^3
• Polarizability: 37.155167 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds