1-benzyl-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline

• ChemBase ID: 189015
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: n1c(c2c(cc1c1ccc(cc1)OCC)cc(c(c2)OC)OC)Cc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC
• InChI: InChI=1S/C26H25NO3/c1-4-30-21-12-10-19(11-13-21)23-15-20-16-25(28-2)26(29-3)17-22(20)24(27-23)14-18-8-6-5-7-9-18/h5-13,15-17H,4,14H2,1-3H3
• InChIKey: JMONKZBXXCYAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 1-benzyl-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline

Database IDs

• PubChem SID: 164244925
• PubChem CID: 1425542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.388654
• LogD (pH = 7.4): 5.6236014
• Log P: 5.6276298
• Molar Refractivity: 118.5671 cm^3
• Polarizability: 48.755836 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds