2-{2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 220180
• Molecular Formular: C17H18N4O6
• Molecular Mass: 374.34802
• Monoisotopic Mass: 374.12263432
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N4O6/c22-14(19-8-16(24)25)7-18-15(23)9-27-10-3-4-12-11(6-10)17(26)21-5-1-2-13(21)20-12/h3-4,6H,1-2,5,7-9H2,(H,18,23)(H,19,22)(H,24,25)
• InChIKey: BGFQHCHLBHLYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164276090
• PubChem CID: 17572014

CALCULATED PROPERTIES

• Acid pKa: 2.9932854
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.6851816
• LogD (pH = 7.4): -5.044648
• Log P: -2.6230068
• Molar Refractivity: 93.3367 cm^3
• Polarizability: 34.65427 Å^3
• Polar Surface Area: 137.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds