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

• ChemBase ID: 223977
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C(C)C)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-14(2)24-20(27)17-6-4-5-7-18(17)25-19(26)12-13-22(24,25)21(28)23-15-8-10-16(29-3)11-9-15/h4-11,14H,12-13H2,1-3H3,(H,23,28)
• InChIKey: NSTUVXICMJXMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279887
• PubChem CID: 49652636

CALCULATED PROPERTIES

• Acid pKa: 13.012764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5923517
• LogD (pH = 7.4): 2.5923507
• Log P: 2.5923517
• Molar Refractivity: 108.9333 cm^3
• Polarizability: 40.960934 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds