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

• ChemBase ID: 218569
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1occc1)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccco2)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C24H27N3O6/c1-4-27-12-17(22(28)16-10-19-20(11-18(16)27)33-13-32-19)23(29)26-21(14(2)3)24(30)25-8-7-15-6-5-9-31-15/h5-6,9-12,14,21H,4,7-8,13H2,1-3H3,(H,25,30)(H,26,29)/t21-/m0/s1
• InChIKey: PGORXSMSYVSFCC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164274479
• PubChem CID: 16408526

CALCULATED PROPERTIES

• Acid pKa: 11.762838
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9655343
• LogD (pH = 7.4): 1.9655193
• Log P: 1.965536
• Molar Refractivity: 120.7241 cm^3
• Polarizability: 45.89346 Å^3
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds