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

• ChemBase ID: 223906
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-22-18(25)15-5-3-4-6-16(15)23-17(24)11-12-20(22,23)19(26)21-13-7-9-14(27-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,21,26)
• InChIKey: SJNQCRPMOORLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279816
• PubChem CID: 17504021

CALCULATED PROPERTIES

• Acid pKa: 13.0134325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8189687
• LogD (pH = 7.4): 1.8189677
• Log P: 1.8189687
• Molar Refractivity: 99.7659 cm^3
• Polarizability: 37.290302 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds