(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]-4-methylpentanamide

• ChemBase ID: 218285
• Molecular Formular: C25H29N3O6
• Molecular Mass: 467.51426
• Monoisotopic Mass: 467.20563566
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1occc1)CC(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccco2)CC(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C25H29N3O6/c1-4-28-13-18(23(29)17-11-21-22(12-20(17)28)34-14-33-21)24(30)27-19(10-15(2)3)25(31)26-8-7-16-6-5-9-32-16/h5-6,9,11-13,15,19H,4,7-8,10,14H2,1-3H3,(H,26,31)(H,27,30)/t19-/m0/s1
• InChIKey: QVVRHGYXBWAHKR-IBGZPJMESA-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]-4-methylpentanamide
• 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]-4-methylpentanamide

Database IDs

• PubChem SID: 164274195
• PubChem CID: 16408258

CALCULATED PROPERTIES

• Acid pKa: 11.84743
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.33215
• LogD (pH = 7.4): 2.3321373
• Log P: 2.332151
• Molar Refractivity: 125.4021 cm^3
• Polarizability: 47.726048 Å^3
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds