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

• ChemBase ID: 224000
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(CN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H25N3O4/c1-15(2)14-26-22(30)19-9-4-5-10-20(19)27-21(29)11-12-24(26,27)23(31)25-18-8-6-7-17(13-18)16(3)28/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,31)/t24-/m1/s1
• InChIKey: PNRNUGILPZZERK-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279910
• PubChem CID: 49652654

CALCULATED PROPERTIES

• Acid pKa: 12.368125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7785904
• LogD (pH = 7.4): 2.7785861
• Log P: 2.7785907
• Molar Refractivity: 117.4497 cm^3
• Polarizability: 44.014965 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds