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

• ChemBase ID: 223512
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C19H17N3O4/c1-26-13-8-6-12(7-9-13)20-18(25)19-11-10-16(23)22(19)15-5-3-2-4-14(15)17(24)21-19/h2-9H,10-11H2,1H3,(H,20,25)(H,21,24)
• InChIKey: XXQFFEPEVCXAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279422
• PubChem CID: 49652281

CALCULATED PROPERTIES

• Acid pKa: 12.985026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5952926
• LogD (pH = 7.4): 1.5952915
• Log P: 1.5952926
• Molar Refractivity: 94.8692 cm^3
• Polarizability: 35.456688 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds