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

• ChemBase ID: 223620
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C23H23N3O5/c1-2-3-14-31-21(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/h4-11H,2-3,12-14H2,1H3,(H,24,30)(H,25,28)
• InChIKey: YFXCJMMQMTYZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279530
• PubChem CID: 49652365

CALCULATED PROPERTIES

• Acid pKa: 12.023417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0803397
• LogD (pH = 7.4): 3.08033
• Log P: 3.08034
• Molar Refractivity: 114.3049 cm^3
• Polarizability: 42.888897 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds