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

• ChemBase ID: 215399
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: C\1(=C\C(=O)c2ccncc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1ccncc1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H14N2O3/c20-15(11-1-4-18-5-2-11)9-14-13-8-17-16(21-10-22-17)7-12(13)3-6-19-14/h1-2,4-5,7-9,19H,3,6,10H2/b14-9-
• InChIKey: RFRBLKBVNCYIKY-ZROIWOOFSA-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-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(pyridin-4-yl)ethanone

Database IDs

• PubChem SID: 164271309
• PubChem CID: 16405997

CALCULATED PROPERTIES

• Acid pKa: 17.056667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3636242
• LogD (pH = 7.4): 1.3774488
• Log P: 1.3776275
• Molar Refractivity: 82.121 cm^3
• Polarizability: 30.908777 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