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

• ChemBase ID: 223659
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: [C@]12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C1c2ccccc2N2[C@](N1C)(CCC2=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-21-17(24)14-9-5-6-10-15(14)22-16(23)11-12-19(21,22)18(25)20-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,25)/t19-/m1/s1
• InChIKey: JFIYOFNXETWJHQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279569
• PubChem CID: 25575657

CALCULATED PROPERTIES

• Acid pKa: 12.592779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9766399
• LogD (pH = 7.4): 1.9766372
• Log P: 1.9766399
• Molar Refractivity: 93.3027 cm^3
• Polarizability: 34.75495 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds