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

• ChemBase ID: 189362
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: n1c(cc2c(c1C)cc(c(c2)OC)OC)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(C)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21NO3/c1-12-8-14(6-7-18(12)22-3)17-9-15-10-19(23-4)20(24-5)11-16(15)13(2)21-17/h6-11H,1-5H3
• InChIKey: AKGDZLJJJRKIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245272
• PubChem CID: 767413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.113428
• LogD (pH = 7.4): 3.9167058
• Log P: 3.9499035
• Molar Refractivity: 94.1378 cm^3
• Polarizability: 39.035534 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds