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

• ChemBase ID: 223653
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C24H26N4O4/c1-3-4-14-27-22(31)19-10-5-6-11-20(19)28-21(30)12-13-24(27,28)23(32)26-18-9-7-8-17(15-18)25-16(2)29/h5-11,15H,3-4,12-14H2,1-2H3,(H,25,29)(H,26,32)/t24-/m1/s1
• InChIKey: OWEXTYBKUXEVIY-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279563
• PubChem CID: 49652390

CALCULATED PROPERTIES

• Acid pKa: 12.387014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5382493
• LogD (pH = 7.4): 2.538245
• Log P: 2.5382493
• Molar Refractivity: 122.0393 cm^3
• Polarizability: 45.170685 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