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

• ChemBase ID: 220192
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C16H19N3O3/c1-10(2)17-15(20)9-22-11-5-6-13-12(8-11)16(21)19-7-3-4-14(19)18-13/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,17,20)
• InChIKey: YVVVQCBWUCLHTF-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-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276102
• PubChem CID: 17572023

CALCULATED PROPERTIES

• Acid pKa: 14.348508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7140308
• LogD (pH = 7.4): 0.73428327
• Log P: 0.73454803
• Molar Refractivity: 83.616 cm^3
• Polarizability: 30.90127 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds