2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 215028
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: C\1(=C\C(=O)c2cnccc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1cccnc1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H14N2O3/c20-15(12-2-1-4-18-9-12)8-14-13-7-17-16(21-10-22-17)6-11(13)3-5-19-14/h1-2,4,6-9,19H,3,5,10H2/b14-8-
• InChIKey: GMYBQEIFTIFBGP-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(pyridin-3-yl)ethanone

Database IDs

• PubChem SID: 164270938
• PubChem CID: 16405677

CALCULATED PROPERTIES

• Acid pKa: 16.79825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3609403
• LogD (pH = 7.4): 1.3774142
• Log P: 1.3776275
• Molar Refractivity: 82.121 cm^3
• Polarizability: 30.90902 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds