6-(benzyloxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinoline

• ChemBase ID: 165735
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)OC)OCc1ccccc1
• Canonical SMILES: COc1cc2c(nccc2cc1OCc1ccccc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H25NO4/c1-28-23-10-9-19(14-24(23)29-2)13-22-21-16-25(30-3)26(15-20(21)11-12-27-22)31-17-18-7-5-4-6-8-18/h4-12,14-16H,13,17H2,1-3H3
• InChIKey: KAWVGHNWGXLEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinoline
• IUPAC Traditional name: 6-(benzyloxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinoline
• Synonyms: 1-[(3,4-Dimethoxyphenyl)methyl]-7-methoxy-6-(phenylmethoxy)isoquinoline; 6-(Benzyloxy)-7-methoxy-1-veratryl-isoquinoline; 6-Demethyl 6-O-Benzyl Papaverine

Database IDs

• CAS Number: 18813-62-2
• PubChem SID: 162259868
• PubChem CID: 71315369

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2414565
• LogD (pH = 7.4): 4.7887664
• Log P: 4.8045483
• Molar Refractivity: 120.1301 cm^3
• Polarizability: 47.98237 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D230820

Protected Pavaverine.

REFERENCES

• Brochmann-Hanssen, E., et al.: J. Pharm. Sci., 57, 940 (1968)