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

• ChemBase ID: 188670
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(CC)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO3/c1-6-17-16-12-21(25-5)20(24-4)11-15(16)10-18(22-17)14-7-8-19(23-3)13(2)9-14/h7-12H,6H2,1-5H3
• InChIKey: IWBGSZKROQWPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244580
• PubChem CID: 904608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.945273
• LogD (pH = 7.4): 4.6276326
• Log P: 4.6504393
• Molar Refractivity: 98.7647 cm^3
• Polarizability: 40.88204 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