6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline hydrochloride

• ChemBase ID: 175795
• Molecular Formular: C23H28ClNO5
• Molecular Mass: 433.92512
• Monoisotopic Mass: 433.16560068
• SMILES: c1(c(cc2c(c1)c(ncc2)c1cc(c(c(c1)OCC)OCC)OCC)OC)OC.Cl
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)c1nccc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C23H27NO5.ClH/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22;/h9-14H,6-8H2,1-5H3;1H
• InChIKey: PWPKPIKBAPBKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline hydrochloride
• IUPAC Traditional name: octaverine hydrochloride
• Synonyms: 6,7-Dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline Hydrochloride; Gastrolena; Octaverine Hydrochloride

Database IDs

• CAS Number: 6775-26-4
• PubChem SID: 164231705
• PubChem CID: 81240

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.717657
• LogD (pH = 7.4): 4.0533843
• Log P: 4.0601935
• Molar Refractivity: 111.6773 cm^3
• Polarizability: 46.02015 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O239020

Octaverine Hydrochloride is an isoquinoline derivative that showed inhibition of HIV (human immunodeficiency virus) reverse transcriptase.