1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one

• ChemBase ID: 215339
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: C\1(=C\C(=O)C2=COCCO2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)C3=COCCO3)/NCCc2cc1OC
• InChI: InChI=1S/C17H19NO5/c1-20-15-7-11-3-4-18-13(12(11)8-16(15)21-2)9-14(19)17-10-22-5-6-23-17/h7-10,18H,3-6H2,1-2H3/b13-9-
• InChIKey: HVZMZBSBRZXKRX-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one
• IUPAC Traditional name: 1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]ethanone

Database IDs

• PubChem SID: 164271249
• PubChem CID: 16405942

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9287185
• LogD (pH = 7.4): 0.93340296
• Log P: 0.93346304
• Molar Refractivity: 87.2976 cm^3
• Polarizability: 32.612602 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds