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

• ChemBase ID: 227818
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H16N4O3/c23-17(21-15-4-1-2-8-19-15)11-25-12-6-7-14-13(10-12)18(24)22-9-3-5-16(22)20-14/h1-2,4,6-8,10H,3,5,9,11H2,(H,19,21,23)
• InChIKey: RBNQHTNNNILEQL-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-2-yl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(pyridin-2-yl)acetamide

Database IDs

• PubChem SID: 164283728
• PubChem CID: 71754937

CALCULATED PROPERTIES

• Acid pKa: 11.580517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.321989
• LogD (pH = 7.4): 1.3550594
• Log P: 1.3555186
• Molar Refractivity: 94.1636 cm^3
• Polarizability: 34.065643 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