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

• ChemBase ID: 223818
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C1NC2(CCC(=O)N2c2c1cccc2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O3/c22-15-10-11-18(17(24)19-12-6-2-1-3-7-12)20-16(23)13-8-4-5-9-14(13)21(15)18/h1-9H,10-11H2,(H,19,24)(H,20,23)
• InChIKey: UWFXVJPYPIDFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279728
• PubChem CID: 49652515

CALCULATED PROPERTIES

• Acid pKa: 12.585833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7529638
• LogD (pH = 7.4): 1.7529612
• Log P: 1.7529639
• Molar Refractivity: 88.406 cm^3
• Polarizability: 32.919052 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds