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

• ChemBase ID: 223767
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H24N4O4/c1-3-14-26-21(30)18-6-4-5-7-19(18)27-20(29)12-13-23(26,27)22(31)25-17-10-8-16(9-11-17)24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,31)/t23-/m1/s1
• InChIKey: PVGZIUSQDCNNLD-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279677
• PubChem CID: 49652474

CALCULATED PROPERTIES

• Acid pKa: 12.675158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0936806
• LogD (pH = 7.4): 2.0936785
• Log P: 2.0936806
• Molar Refractivity: 117.4383 cm^3
• Polarizability: 43.33473 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds