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

• ChemBase ID: 223837
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: [C@]12(N(c3c(C(=O)N1CCC(C)C)cccc3)C(=O)CC2)C(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C25H28N4O4/c1-16(2)13-15-28-23(32)20-6-4-5-7-21(20)29-22(31)12-14-25(28,29)24(33)27-19-10-8-18(9-11-19)26-17(3)30/h4-11,16H,12-15H2,1-3H3,(H,26,30)(H,27,33)/t25-/m1/s1
• InChIKey: FCLVXHGZDMZYAF-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279747
• PubChem CID: 49652530

CALCULATED PROPERTIES

• Acid pKa: 12.675158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8252683
• LogD (pH = 7.4): 2.8252661
• Log P: 2.8252685
• Molar Refractivity: 126.5879 cm^3
• Polarizability: 47.006477 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds