6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 310357
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1cnccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1cccnc1
• InChI: InChI=1S/C16H18N2O2/c1-19-14-8-11-5-7-18-16(12-4-3-6-17-10-12)13(11)9-15(14)20-2/h3-4,6,8-10,16,18H,5,7H2,1-2H3
• InChIKey: WUIKWQZWQDKESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-dimethoxy-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 3161-08-8
• MDL Number: MFCD00424732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68175834
• LogD (pH = 7.4): 1.0536617
• Log P: 1.8227084
• Molar Refractivity: 77.6679 cm^3
• Polarizability: 30.295057 Å^3
• Polar Surface Area: 43.38 Å^2