2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 215770
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: C\1(=C\C(=O)c2cnccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3cccnc3)/NCCc2cc1OC
• InChI: InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3/b15-10-
• InChIKey: RXTQIQWABCWERU-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(pyridin-3-yl)ethanone

Database IDs

• PubChem SID: 164271680
• PubChem CID: 16406324

CALCULATED PROPERTIES

• Acid pKa: 16.839977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4204301
• LogD (pH = 7.4): 1.4388132
• Log P: 1.4390514
• Molar Refractivity: 89.2805 cm^3
• Polarizability: 33.476994 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds