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

• ChemBase ID: 223968
• 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)OC(C)C)cc1
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2)C
• InChI: InChI=1S/C22H21N3O5/c1-13(2)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/h3-10,13H,11-12H2,1-2H3,(H,23,29)(H,24,27)
• InChIKey: ICWHLPWOEHASHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279878
• PubChem CID: 49652627

CALCULATED PROPERTIES

• Acid pKa: 12.022609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5298235
• LogD (pH = 7.4): 2.529814
• Log P: 2.5298238
• Molar Refractivity: 109.5987 cm^3
• Polarizability: 41.05575 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