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

• ChemBase ID: 223894
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: [C@]12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C21H19N3O4/c1-13(25)14-6-5-7-15(12-14)22-20(28)21-11-10-18(26)24(21)17-9-4-3-8-16(17)19(27)23(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,28)/t21-/m1/s1
• InChIKey: KYRXSQSKNGCZML-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279804
• PubChem CID: 49652575

CALCULATED PROPERTIES

• Acid pKa: 12.368428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5342873
• LogD (pH = 7.4): 1.534283
• Log P: 1.5342875
• Molar Refractivity: 103.7055 cm^3
• Polarizability: 38.50727 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds