1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline

• ChemBase ID: 188657
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: n1c(c2c(cc1c1ccc(cc1)OCC)cc(c(c2)OC)OC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C28H29NO5/c1-6-34-21-10-8-19(9-11-21)23-15-20-16-27(32-4)28(33-5)17-22(20)24(29-23)13-18-7-12-25(30-2)26(14-18)31-3/h7-12,14-17H,6,13H2,1-5H3
• InChIKey: GQHNLOBUBARICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-6,7-dimethoxyisoquinoline

Database IDs

• PubChem SID: 164244567
• PubChem CID: 1781347

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0738487
• LogD (pH = 7.4): 5.3082705
• Log P: 5.3122873
• Molar Refractivity: 131.4935 cm^3
• Polarizability: 53.711582 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds