(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-methylbutanamide

• ChemBase ID: 217766
• Molecular Formular: C25H34N4O5
• Molecular Mass: 470.56126
• Monoisotopic Mass: 470.25292021
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCC1N(CCC1)CC)C(C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@H](C(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C25H34N4O5/c1-5-28-9-7-8-16(28)12-26-25(32)22(15(3)4)27-24(31)18-13-29(6-2)19-11-21-20(33-14-34-21)10-17(19)23(18)30/h10-11,13,15-16,22H,5-9,12,14H2,1-4H3,(H,26,32)(H,27,31)/t16?,22-/m0/s1
• InChIKey: BOWHEKQBQVVVER-XLDIYJRPSA-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-methylbutanamide
• 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-methylbutanamide

Database IDs

• PubChem SID: 164273676
• PubChem CID: 16407762

CALCULATED PROPERTIES

• Acid pKa: 12.186615
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.46997067
• LogD (pH = 7.4): 1.2897176
• Log P: 1.9618735
• Molar Refractivity: 128.8341 cm^3
• Polarizability: 49.40581 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds