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

• ChemBase ID: 223370
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C20H17N3O4/c1-12(24)13-5-4-6-14(11-13)21-19(27)20-10-9-17(25)23(20)16-8-3-2-7-15(16)18(26)22-20/h2-8,11H,9-10H2,1H3,(H,21,27)(H,22,26)
• InChIKey: GSDJQKCPPPWAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279280
• PubChem CID: 49652175

CALCULATED PROPERTIES

• Acid pKa: 12.366638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3106112
• LogD (pH = 7.4): 1.310607
• Log P: 1.3106114
• Molar Refractivity: 98.8088 cm^3
• Polarizability: 36.673443 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