2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride

• ChemBase ID: 161734
• Molecular Formular: C34H34ClNO6
• Molecular Mass: 588.08986
• Monoisotopic Mass: 587.20746549
• SMILES: c1c(c(cc2c1CCN=C2Cc1ccc(c(c1)OC(=O)OCC)OCc1ccccc1)OCc1ccccc1)OC.Cl
• Canonical SMILES: CCOC(=O)Oc1cc(ccc1OCc1ccccc1)CC1=NCCc2c1cc(OCc1ccccc1)c(c2)OC.Cl
• InChI: InChI=1S/C34H33NO6.ClH/c1-3-38-34(36)41-33-19-26(14-15-30(33)39-22-24-10-6-4-7-11-24)18-29-28-21-32(40-23-25-12-8-5-9-13-25)31(37-2)20-27(28)16-17-35-29;/h4-15,19-21H,3,16-18,22-23H2,1-2H3;1H
• InChIKey: WVSYVYHNZCJTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride
• IUPAC Traditional name: 2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride
• Synonyms: 5-[[3,4-Dihydro-6-methoxy-7-(phenylmethoxy)-1-isoquinolinyl]methyl]-2-(phenylmethoxy)phenylcarbonic Acid Ethyl Ester Hydrochloride; 7-Benzyloxy-1-(4-benzyloxy-3-ethoxycarbonyloxybenzyl)-6-methoxy-3,4-dihydroisoquinoline Hydrochloride

Database IDs

• CAS Number: 62744-14-3
• PubChem SID: 162255869
• PubChem CID: 53412225

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.695765
• LogD (pH = 7.4): 7.188884
• Log P: 7.200752
• Molar Refractivity: 157.5655 cm^3
• Polarizability: 60.88835 Å^3
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid