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

• ChemBase ID: 223401
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C20H18N4O4/c1-12(25)21-13-5-4-6-14(11-13)22-19(28)20-10-9-17(26)24(20)16-8-3-2-7-15(16)18(27)23-20/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,28)(H,23,27)
• InChIKey: MFXHOUAZVBEENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279311
• PubChem CID: 49652198

CALCULATED PROPERTIES

• Acid pKa: 12.385067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99067414
• LogD (pH = 7.4): 0.99066997
• Log P: 0.9906742
• Molar Refractivity: 103.269 cm^3
• Polarizability: 37.83457 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds