1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

• ChemBase ID: 179754
• Molecular Formular: C20H20BrNO4
• Molecular Mass: 418.2811
• Monoisotopic Mass: 417.05757013
• SMILES: c12c(Cc3c(cc(c(c3)OC)OC)Br)nccc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Br)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H20BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h5-6,8-11H,7H2,1-4H3
• InChIKey: GNISQRLHNWXBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
• IUPAC Traditional name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
• Synonyms: Bromopapaverine

Database IDs

• CAS Number: 51449-10-6
• PubChem SID: 164235664
• PubChem CID: 991021

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6863303
• LogD (pH = 7.4): 3.8463125
• Log P: 3.8488276
• Molar Refractivity: 103.1403 cm^3
• Polarizability: 41.06375 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Phosphodiesterase inhibitor; Spasmolytic

Product Information

• Application(s): Spasmolytic