6,7-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 187625
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12c(OCO2)cc(cc1OC)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H23NO5/c1-22-16-8-14-4-5-21(11-15(14)9-17(16)23-2)10-13-6-18(24-3)20-19(7-13)25-12-26-20/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: ROFIRKIBIJYUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164243535
• PubChem CID: 1765239

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.83118683
• LogD (pH = 7.4): 2.4713023
• Log P: 2.8292239
• Molar Refractivity: 97.6794 cm^3
• Polarizability: 38.028008 Å^3
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds