6,7-dimethoxy-3-methyl-1-phenylisoquinoline

• ChemBase ID: 192269
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c12c(nc(cc1cc(c(c2)OC)OC)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)cc(nc2c1ccccc1)C
• InChI: InChI=1S/C18H17NO2/c1-12-9-14-10-16(20-2)17(21-3)11-15(14)18(19-12)13-7-5-4-6-8-13/h4-11H,1-3H3
• InChIKey: SLRFCNJJTTVREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-methyl-1-phenylisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-3-methyl-1-phenylisoquinoline

Database IDs

• PubChem SID: 164248179
• PubChem CID: 906136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7525358
• LogD (pH = 7.4): 3.5604758
• Log P: 3.5941534
• Molar Refractivity: 82.6334 cm^3
• Polarizability: 34.810944 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds