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

• ChemBase ID: 223521
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H22N4O4/c1-3-25-20(29)17-6-4-5-7-18(17)26-19(28)12-13-22(25,26)21(30)24-16-10-8-15(9-11-16)23-14(2)27/h4-11H,3,12-13H2,1-2H3,(H,23,27)(H,24,30)/t22-/m1/s1
• InChIKey: XGJJNLNVKJQOSD-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279431
• PubChem CID: 49652288

CALCULATED PROPERTIES

• Acid pKa: 12.675163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5711582
• LogD (pH = 7.4): 1.571156
• Log P: 1.5711583
• Molar Refractivity: 112.9143 cm^3
• Polarizability: 41.500107 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