(3Z)-4-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pent-3-en-2-one

• ChemBase ID: 190037
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=C/C(=O)C)/O
• Canonical SMILES: COc1c2c(CCN(C2C/C(=C/C(=O)C)/O)C)cc2c1OCO2
• InChI: InChI=1S/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13,20H,4-5,8-9H2,1-3H3/b12-6-
• InChIKey: OYQPPLXHBJXIDH-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pent-3-en-2-one
• IUPAC Traditional name: (3Z)-4-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pent-3-en-2-one

Database IDs

• PubChem SID: 164245947
• PubChem CID: 5913213

CALCULATED PROPERTIES

• Acid pKa: 6.5503125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22825694
• LogD (pH = 7.4): 1.1666253
• Log P: 1.1498306
• Molar Refractivity: 86.5977 cm^3
• Polarizability: 33.079967 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-enol tautomers (1:4)
• Classification: Rare Derivatives of Natural Compounds