1-[(3,4-dimethoxyphenyl)methyl]-7-(2H3)methoxyisoquinolin-6-ol

• ChemBase ID: 165798
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nccc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-18(23-2)16(21)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
• InChIKey: BFMUDRSIIFRJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-7-(^2H₃)methoxyisoquinolin-6-ol
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-7-(^2H₃)methoxyisoquinolin-6-ol
• Synonyms: 1-[(3,4-Dimethoxyphenyl)methyl]-7-(methoxy-d3)-6-isoquinolinol; 7-(Methoxy-d3)-1-veratryl-6-isoquinolinol; 6-Desmethylpapaverine-d3; Isopacodine-d3; NSC 273754-d3; 6-Demethyl Papaverine-d3

Database IDs

• PubChem SID: 162259931
• PubChem CID: 71315396

CALCULATED PROPERTIES

• Acid pKa: 9.085504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3031483
• LogD (pH = 7.4): 2.9044964
• Log P: 2.934181
• Molar Refractivity: 91.0352 cm^3
• Polarizability: 36.45082 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231202

A labelled metabolite of Papaverine (P190500).

REFERENCES

• Belpaire, F.M., et al.: Xenobiotica, 8, 297 (1978)