ethyl 4-{4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-amido}benzoate

• ChemBase ID: 223953
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C22H21N3O5/c1-3-30-20(28)14-8-10-15(11-9-14)23-21(29)22-13-12-18(26)25(22)17-7-5-4-6-16(17)19(27)24(22)2/h4-11H,3,12-13H2,1-2H3,(H,23,29)
• InChIKey: KKDLGDWNMLSXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-amido}benzoate
• IUPAC Traditional name: ethyl 4-{4-methyl-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-amido}benzoate

Database IDs

• PubChem SID: 164279863
• PubChem CID: 49652613

CALCULATED PROPERTIES

• Acid pKa: 12.021107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3369248
• LogD (pH = 7.4): 2.336915
• Log P: 2.3369248
• Molar Refractivity: 110.0766 cm^3
• Polarizability: 41.055576 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds