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

• ChemBase ID: 218175
• Molecular Formular: C21H23N5O5
• Molecular Mass: 425.43782
• Monoisotopic Mass: 425.16991886
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]cn2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C21H23N5O5/c1-2-26-10-15(20(28)14-7-17-18(8-16(14)26)31-12-30-17)21(29)24-6-4-19(27)23-5-3-13-9-22-11-25-13/h7-11H,2-6,12H2,1H3,(H,22,25)(H,23,27)(H,24,29)
• InChIKey: JTMLUQHQACGLLU-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)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164274085
• PubChem CID: 16408153

CALCULATED PROPERTIES

• Acid pKa: 13.084032
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9630036
• LogD (pH = 7.4): -0.2259294
• Log P: -0.17390247
• Molar Refractivity: 111.8097 cm^3
• Polarizability: 42.1844 Å^3
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds