N-(4-acetamidophenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222176
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1ccc(NC(=O)C)cc1)cc3
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C20H18N4O3/c1-12(25)21-14-5-7-15(8-6-14)22-19(26)13-4-9-16-17(11-13)23-18-3-2-10-24(18)20(16)27/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: OVDMBTFNMWGGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278086
• PubChem CID: 26718308

CALCULATED PROPERTIES

• Acid pKa: 11.492597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5532535
• LogD (pH = 7.4): 1.5536755
• Log P: 1.5537148
• Molar Refractivity: 105.5784 cm^3
• Polarizability: 37.285458 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds