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

• ChemBase ID: 223576
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C19H16N4O4/c20-16(25)11-5-7-12(8-6-11)21-18(27)19-10-9-15(24)23(19)14-4-2-1-3-13(14)17(26)22-19/h1-8H,9-10H2,(H2,20,25)(H,21,27)(H,22,26)
• InChIKey: DOTPNFXWUVROFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279486
• PubChem CID: 49652332

CALCULATED PROPERTIES

• Acid pKa: 12.171735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60360396
• LogD (pH = 7.4): 0.6035972
• Log P: 0.60360414
• Molar Refractivity: 97.4844 cm^3
• Polarizability: 35.805546 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds