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

• ChemBase ID: 223201
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(CN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C24H26N4O4/c1-15(2)14-27-22(31)19-9-4-5-10-20(19)28-21(30)11-12-24(27,28)23(32)26-18-8-6-7-17(13-18)25-16(3)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,29)(H,26,32)/t24-/m1/s1
• InChIKey: FLWQZPPAGDFQGR-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279111
• PubChem CID: 49652053

CALCULATED PROPERTIES

• Acid pKa: 12.38701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4586532
• LogD (pH = 7.4): 2.4586492
• Log P: 2.4586535
• Molar Refractivity: 121.9099 cm^3
• Polarizability: 45.170685 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