6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid

• ChemBase ID: 122076
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCCCCCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C19H22N2O6/c1-2-21-10-13(19(25)20-7-5-3-4-6-17(22)23)18(24)12-8-15-16(9-14(12)21)27-11-26-15/h8-10H,2-7,11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: LEMZIFZTPWXQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid
• IUPAC Traditional name: 6-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid
• Synonyms: 6-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)hexanoic acid

Database IDs

• PubChem SID: 162216429
• PubChem CID: 8022646

CALCULATED PROPERTIES

• Acid pKa: 4.3819585
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5143985
• LogD (pH = 7.4): -1.239187
• Log P: 1.6626749
• Molar Refractivity: 97.3032 cm^3
• Polarizability: 36.92629 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds