2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 228004
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H16N4O3/c23-17(20-12-3-1-7-19-10-12)11-25-13-5-6-15-14(9-13)18(24)22-8-2-4-16(22)21-15/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,23)
• InChIKey: GEPGMFRPMMQLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283914
• PubChem CID: 71755122

CALCULATED PROPERTIES

• Acid pKa: 11.763909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7125317
• LogD (pH = 7.4): 0.7604114
• Log P: 0.7610611
• Molar Refractivity: 93.8501 cm^3
• Polarizability: 34.06305 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds