3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid

• ChemBase ID: 34878
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-11-17(23-9-7-22(2)8-10-23)21-16-4-3-14(12-15(13)16)20-18(24)5-6-19(25)26/h3-4,11-12H,5-10H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: IBCIUZOIGXKYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• Synonyms: 4-{[4-Methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12027140
• PubChem SID: 160998185
• PubChem CID: 25219551

CALCULATED PROPERTIES

• Acid pKa: 3.7185905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7007214
• LogD (pH = 7.4): -0.57720035
• Log P: -0.5073484
• Molar Refractivity: 101.569 cm^3
• Polarizability: 38.913612 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false