1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

• ChemBase ID: 185909
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)CC)OC
• InChI: InChI=1S/C20H21NO3/c1-5-17-16-12-20(24-4)19(23-3)11-14(16)10-18(21-17)13-6-8-15(22-2)9-7-13/h6-12H,5H2,1-4H3
• InChIKey: BUGSYDKUGSZGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
• IUPAC Traditional name: 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

Database IDs

• PubChem SID: 164241819
• PubChem CID: 767409

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.432413
• LogD (pH = 7.4): 4.1142488
• Log P: 4.137018
• Molar Refractivity: 93.7235 cm^3
• Polarizability: 39.115368 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds