N-(4-acetamidophenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223648
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C20H18N4O4/c1-12(25)21-13-6-8-14(9-7-13)22-19(28)20-11-10-17(26)24(20)16-5-3-2-4-15(16)18(27)23-20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,28)(H,23,27)
• InChIKey: CEUIJGOIUIMKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-1,5-dioxo-2H,3H,4H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279558
• PubChem CID: 49652387

CALCULATED PROPERTIES

• Acid pKa: 12.665726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9906742
• LogD (pH = 7.4): 0.990672
• Log P: 0.9906742
• Molar Refractivity: 103.269 cm^3
• Polarizability: 37.834106 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds