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

• ChemBase ID: 223455
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C23H23N3O5/c1-3-14-31-21(29)15-8-10-16(11-9-15)24-22(30)23-13-12-19(27)26(23)18-7-5-4-6-17(18)20(28)25(23)2/h4-11H,3,12-14H2,1-2H3,(H,24,30)
• InChIKey: CXVNNHMLUZTPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279365
• PubChem CID: 49652240

CALCULATED PROPERTIES

• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.021051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.859447
• LogD (pH = 7.4): 2.8594375
• Log P: 2.8594472
• Molar Refractivity: 114.6006 cm^3
• Polarizability: 42.88869 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds