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

• ChemBase ID: 183884
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: n1c(c2cc(c(cc2)OC)OC)cc2cc(c(cc2c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1ncc2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H19NO4/c1-21-16-6-5-12(8-17(16)22-2)15-7-13-9-18(23-3)19(24-4)10-14(13)11-20-15/h5-11H,1-4H3
• InChIKey: LLYQTYHOTHOUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239794
• PubChem CID: 324480

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8834016
• LogD (pH = 7.4): 3.1427486
• Log P: 3.1474407
• Molar Refractivity: 90.9683 cm^3
• Polarizability: 37.98655 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds