1-tert-butyl 4-[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl] (2H8)piperazine-1,4-dicarboxylate

• ChemBase ID: 162481
• Molecular Formular: C21H23ClN6O5
• Molecular Mass: 474.89752
• Monoisotopic Mass: 474.14184555
• SMILES: c1cnc2c(n1)C(=O)N(C2OC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1C(OC(=O)N2CCN(CC2)C(=O)OC(C)(C)C)c2c(C1=O)nccn2
• InChI: InChI=1S/C21H23ClN6O5/c1-21(2,3)33-20(31)27-10-8-26(9-11-27)19(30)32-18-16-15(23-6-7-24-16)17(29)28(18)14-5-4-13(22)12-25-14/h4-7,12,18H,8-11H2,1-3H3
• InChIKey: WCXISODDJDGVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl] (^2H₈)piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-[6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl] (^2H₈)piperazine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-[6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl]piperazine-1,4-dicarboxylate-d8; 1,4-Piperazinedicarboxylic Acid 1-[6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl] 4-(1,1-Dimethylethyl) Ester-d8; N-Boc-N-desmethyl Zopiclone-d8

Database IDs

• PubChem SID: 162256616
• PubChem CID: 71314136

CALCULATED PROPERTIES

• Acid pKa: 13.038308
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7066861
• LogD (pH = 7.4): 1.7066871
• Log P: 1.7066882
• Molar Refractivity: 115.5859 cm^3
• Polarizability: 44.93673 Å^3
• Polar Surface Area: 118.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B646422

Labelled Zopiclone intermediate.