3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid

• ChemBase ID: 122075
• Molecular Formular: C16H16N2O6
• Molecular Mass: 332.30804
• Monoisotopic Mass: 332.10083624
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: YNEPUNBYKXNTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid
• IUPAC Traditional name: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid
• Synonyms: 3-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162216428
• PubChem CID: 8022644

CALCULATED PROPERTIES

• Acid pKa: 3.6171744
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3939912
• LogD (pH = 7.4): -2.852122
• Log P: 0.48487636
• Molar Refractivity: 83.3462 cm^3
• Polarizability: 31.449795 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds