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

• ChemBase ID: 223257
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C20H17N3O4/c1-12(24)13-6-8-14(9-7-13)21-19(27)20-11-10-17(25)23(20)16-5-3-2-4-15(16)18(26)22-20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)
• InChIKey: GOWZUPMIWJIKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279167
• PubChem CID: 49652092

CALCULATED PROPERTIES

• Acid pKa: 12.189902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3106112
• LogD (pH = 7.4): 1.3106047
• Log P: 1.3106114
• Molar Refractivity: 98.8088 cm^3
• Polarizability: 36.673286 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds