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

• ChemBase ID: 223248
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: C12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C(C)C)cccc2
• InChI: InChI=1S/C23H23N3O4/c1-14(2)25-21(29)18-9-4-5-10-19(18)26-20(28)11-12-23(25,26)22(30)24-17-8-6-7-16(13-17)15(3)27/h4-10,13-14H,11-12H2,1-3H3,(H,24,30)
• InChIKey: CARZWSKECHDFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279158
• PubChem CID: 49652085

CALCULATED PROPERTIES

• Acid pKa: 12.36784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3076704
• LogD (pH = 7.4): 2.307666
• Log P: 2.3076704
• Molar Refractivity: 112.8729 cm^3
• Polarizability: 42.178196 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds