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

• ChemBase ID: 217707
• Molecular Formular: C26H36N4O5
• Molecular Mass: 484.58784
• Monoisotopic Mass: 484.26857027
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCC1N(CCC1)CC)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCC1CCCN1CC)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C26H36N4O5/c1-5-16(4)23(26(33)27-13-17-9-8-10-29(17)6-2)28-25(32)19-14-30(7-3)20-12-22-21(34-15-35-22)11-18(20)24(19)31/h11-12,14,16-17,23H,5-10,13,15H2,1-4H3,(H,27,33)(H,28,32)/t16?,17?,23-/m0/s1
• InChIKey: XLTBXLQAKGJNBH-OCJFHSIUSA-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-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpentanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpentanamide

Database IDs

• PubChem SID: 164273617
• PubChem CID: 16407704

CALCULATED PROPERTIES

• Acid pKa: 12.222176
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.025402142
• LogD (pH = 7.4): 1.7342869
• Log P: 2.4064422
• Molar Refractivity: 133.4351 cm^3
• Polarizability: 51.24182 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds