propan-2-yl 4-[(3aR)-4-ethyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-amido]benzoate

• ChemBase ID: 223580
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)OC(C)C)cc1
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)C(=O)OC(C)C
• InChI: InChI=1S/C24H25N3O5/c1-4-26-21(29)18-7-5-6-8-19(18)27-20(28)13-14-24(26,27)23(31)25-17-11-9-16(10-12-17)22(30)32-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)/t24-/m1/s1
• InChIKey: FQRLAUSIUKYOGQ-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279490
• PubChem CID: 49652336

CALCULATED PROPERTIES

• Acid pKa: 12.019961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1103077
• LogD (pH = 7.4): 3.110298
• Log P: 3.1103077
• Molar Refractivity: 119.244 cm^3
• Polarizability: 44.722713 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds