4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid

• ChemBase ID: 220218
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)C2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C15H16N2O4/c18-13(19)6-3-7-16-14(20)12-8-10-4-1-2-5-11(10)9-17(12)15(16)21/h1-2,4-5,12H,3,6-9H2,(H,18,19)
• InChIKey: BRQRMIRAILXDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid
• IUPAC Traditional name: 4-{1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoic acid

Database IDs

• PubChem SID: 164276128
• PubChem CID: 17572045

CALCULATED PROPERTIES

• Acid pKa: 4.015577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51742566
• LogD (pH = 7.4): -2.1729605
• Log P: 0.9771068
• Molar Refractivity: 74.046 cm^3
• Polarizability: 28.438728 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds