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

• ChemBase ID: 189379
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: n1c(c2c(cc1c1cc(c(cc1)OC)C)cc(c(c2)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)c1nc(Cc2ccccc2)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H25NO3/c1-17-12-19(10-11-24(17)28-2)22-14-20-15-25(29-3)26(30-4)16-21(20)23(27-22)13-18-8-6-5-7-9-18/h5-12,14-16H,13H2,1-4H3
• InChIKey: VTESJHZYDIFXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245289
• PubChem CID: 1427348

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.544365
• LogD (pH = 7.4): 5.7801948
• Log P: 5.7842436
• Molar Refractivity: 118.8597 cm^3
• Polarizability: 48.675266 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds