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

• ChemBase ID: 223274
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: C12(N(c3c(C(=O)N1C)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)cccc2
• InChI: InChI=1S/C21H20N4O4/c1-13(26)22-14-6-5-7-15(12-14)23-20(29)21-11-10-18(27)25(21)17-9-4-3-8-16(17)19(28)24(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,29)
• InChIKey: YJVKLFAGIUAKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279184
• PubChem CID: 49652106

CALCULATED PROPERTIES

• Acid pKa: 12.387309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2143502
• LogD (pH = 7.4): 1.214346
• Log P: 1.2143502
• Molar Refractivity: 108.1657 cm^3
• Polarizability: 39.666946 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds