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

• ChemBase ID: 224047
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C22H21N3O5/c1-2-13-30-20(28)14-7-9-15(10-8-14)23-21(29)22-12-11-18(26)25(22)17-6-4-3-5-16(17)19(27)24-22/h3-10H,2,11-13H2,1H3,(H,23,29)(H,24,27)
• InChIKey: CGJNUDGZNVSNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279957
• PubChem CID: 49652693

CALCULATED PROPERTIES

• Acid pKa: 12.023418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.635771
• LogD (pH = 7.4): 2.6357613
• Log P: 2.6357713
• Molar Refractivity: 109.7039 cm^3
• Polarizability: 41.05578 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds