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

• ChemBase ID: 223876
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H25N3O4/c1-3-4-14-26-22(30)19-10-5-6-11-20(19)27-21(29)12-13-24(26,27)23(31)25-18-9-7-8-17(15-18)16(2)28/h5-11,15H,3-4,12-14H2,1-2H3,(H,25,31)/t24-/m1/s1
• InChIKey: DFTDYRAPHLCVAB-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279786
• PubChem CID: 49652559

CALCULATED PROPERTIES

• Acid pKa: 12.36813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8581862
• LogD (pH = 7.4): 2.858182
• Log P: 2.8581865
• Molar Refractivity: 117.5791 cm^3
• Polarizability: 44.01497 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds