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

• ChemBase ID: 223296
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-3-15-24-20(27)17-11-7-8-12-18(17)25-19(26)13-14-22(24,25)21(28)23-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,23,28)/t22-/m1/s1
• InChIKey: YICXWFHFTVEQKE-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279206
• PubChem CID: 25399630

CALCULATED PROPERTIES

• Acid pKa: 12.592462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3005388
• LogD (pH = 7.4): 3.3005364
• Log P: 3.300539
• Molar Refractivity: 107.1763 cm^3
• Polarizability: 40.268486 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds