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

• ChemBase ID: 218001
• 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)CC(C)C
• Canonical SMILES: OCCOCCNC(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)CC(C)C
• InChI: InChI=1S/C23H31N3O7/c1-4-26-12-16(21(28)15-10-19-20(11-18(15)26)33-13-32-19)22(29)25-17(9-14(2)3)23(30)24-5-7-31-8-6-27/h10-12,14,17,27H,4-9,13H2,1-3H3,(H,24,30)(H,25,29)/t17-/m0/s1
• InChIKey: OKIWMPQUZOKKHD-KRWDZBQOSA-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]-4-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]-4-methylpentanamide

Database IDs

• PubChem SID: 164273911
• PubChem CID: 16407987

CALCULATED PROPERTIES

• Acid pKa: 12.066505
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.7503931
• LogD (pH = 7.4): 0.75038564
• Log P: 0.7503939
• Molar Refractivity: 120.869 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