6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3-methylisoquinoline

• ChemBase ID: 188306
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c1(c2c(cc(c(c2)OC)OC)cc(n1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc(C)cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H21NO3/c1-13-9-15-11-19(23-3)20(24-4)12-17(15)18(21-13)10-14-5-7-16(22-2)8-6-14/h5-9,11-12H,10H2,1-4H3
• InChIKey: SJXVPLRGVDUEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3-methylisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3-methylisoquinoline

Database IDs

• PubChem SID: 164244216
• PubChem CID: 904193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2405074
• LogD (pH = 7.4): 3.2955909
• Log P: 3.3691165
• Molar Refractivity: 93.6458 cm^3
• Polarizability: 37.631477 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds