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

• ChemBase ID: 224077
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H21N3O4/c1-3-24-20(28)17-9-4-5-10-18(17)25-19(27)11-12-22(24,25)21(29)23-16-8-6-7-15(13-16)14(2)26/h4-10,13H,3,11-12H2,1-2H3,(H,23,29)/t22-/m1/s1
• InChIKey: XIYZIBVWVXOBLW-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279987
• PubChem CID: 49652713

CALCULATED PROPERTIES

• Acid pKa: 12.3681345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8910953
• LogD (pH = 7.4): 1.891091
• Log P: 1.8910954
• Molar Refractivity: 108.4541 cm^3
• Polarizability: 40.342285 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds