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

• ChemBase ID: 201825
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc(CC)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO4/c1-6-16-15-12-21(26-5)20(25-4)11-14(15)9-17(22-16)13-7-8-18(23-2)19(10-13)24-3/h7-12H,6H2,1-5H3
• InChIKey: ZPFSDHHSBZSESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257735
• PubChem CID: 1119276

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3407393
• LogD (pH = 7.4): 3.960658
• Log P: 3.9793468
• Molar Refractivity: 100.1867 cm^3
• Polarizability: 41.597305 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds