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

• ChemBase ID: 223750
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: C12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C(C)C)cccc2
• InChI: InChI=1S/C23H24N4O4/c1-14(2)26-21(30)18-9-4-5-10-19(18)27-20(29)11-12-23(26,27)22(31)25-17-8-6-7-16(13-17)24-15(3)28/h4-10,13-14H,11-12H2,1-3H3,(H,24,28)(H,25,31)
• InChIKey: CKLQELUILYWBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279660
• PubChem CID: 49652462

CALCULATED PROPERTIES

• Acid pKa: 12.386727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9877331
• LogD (pH = 7.4): 1.987729
• Log P: 1.9877332
• Molar Refractivity: 117.3331 cm^3
• Polarizability: 43.335167 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds