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

• ChemBase ID: 224016
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15(2)14-24-20(27)17-10-6-7-11-18(17)25-19(26)12-13-22(24,25)21(28)23-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,28)/t22-/m1/s1
• InChIKey: CYRXOVMVIWNDLT-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279926
• PubChem CID: 49652667

CALCULATED PROPERTIES

• Acid pKa: 12.592457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.220943
• LogD (pH = 7.4): 3.2209404
• Log P: 3.220943
• Molar Refractivity: 107.0469 cm^3
• Polarizability: 40.268482 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds