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

• ChemBase ID: 223734
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C21H19N3O5/c1-2-29-19(27)13-7-9-14(10-8-13)22-20(28)21-12-11-17(25)24(21)16-6-4-3-5-15(16)18(26)23-21/h3-10H,2,11-12H2,1H3,(H,22,28)(H,23,26)
• InChIKey: DRIXRGOFTAVZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279644
• PubChem CID: 49652451

CALCULATED PROPERTIES

• Acid pKa: 12.023474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1132486
• LogD (pH = 7.4): 2.113239
• Log P: 2.1132488
• Molar Refractivity: 105.1799 cm^3
• Polarizability: 39.223747 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds