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

• ChemBase ID: 217974
• Molecular Formular: C23H31N3O7
• Molecular Mass: 461.50814
• Monoisotopic Mass: 461.21620035
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCOCCO)C(CC)C
• Canonical SMILES: OCCOCCNC(=O)[C@H](C(CC)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C23H31N3O7/c1-4-14(3)20(23(30)24-6-8-31-9-7-27)25-22(29)16-12-26(5-2)17-11-19-18(32-13-33-19)10-15(17)21(16)28/h10-12,14,20,27H,4-9,13H2,1-3H3,(H,24,30)(H,25,29)/t14?,20-/m0/s1
• InChIKey: JXTZLIHQJQDAQC-LGTGAQBVSA-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-(2-hydroxyethoxy)ethyl]-3-methylpentanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(2-hydroxyethoxy)ethyl]-3-methylpentanamide

Database IDs

• PubChem SID: 164273884
• PubChem CID: 16407961

CALCULATED PROPERTIES

• Acid pKa: 12.030092
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.8283461
• LogD (pH = 7.4): 0.8283386
• Log P: 0.8283477
• Molar Refractivity: 120.792 cm^3
• Polarizability: 46.30672 Å^3
• Polar Surface Area: 126.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds