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

• ChemBase ID: 188640
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)CC)OC
• InChI: InChI=1S/C21H23NO3/c1-5-18-17-13-21(24-4)20(23-3)12-15(17)11-19(22-18)14-7-9-16(10-8-14)25-6-2/h7-13H,5-6H2,1-4H3
• InChIKey: GAAZOWIJAFCRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244550
• PubChem CID: 904596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7902946
• LogD (pH = 7.4): 4.4711285
• Log P: 4.493826
• Molar Refractivity: 98.4721 cm^3
• Polarizability: 40.962177 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds