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

• ChemBase ID: 161467
• Molecular Formular: C24H21ClN6O5
• Molecular Mass: 508.91374
• Monoisotopic Mass: 508.12619548
• SMILES: c1ccccc1COC(=O)N1CCN(CC1)C(=O)OC1N(C(=O)c2c1nccn2)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1C(OC(=O)N2CCN(CC2)C(=O)OCc2ccccc2)c2c(C1=O)nccn2
• InChI: InChI=1S/C24H21ClN6O5/c25-17-6-7-18(28-14-17)31-21(32)19-20(27-9-8-26-19)22(31)36-24(34)30-12-10-29(11-13-30)23(33)35-15-16-4-2-1-3-5-16/h1-9,14,22H,10-13,15H2
• InChIKey: CBGJKTZVYOTBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl] piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-[6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl] piperazine-1,4-dicarboxylate
• Synonyms: 1,4-Piperazinedicarboxylic Acid 1-[6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl] 4-(Phenylmethyl) Ester; 1-Benzyl 4-[6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl]piperazine-1,4-dicarboxylate

Database IDs

• CAS Number: 1076198-91-8
• PubChem SID: 162255602
• PubChem CID: 45038251

CALCULATED PROPERTIES

• Acid pKa: 13.038308
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3771996
• LogD (pH = 7.4): 2.3772006
• Log P: 2.3772016
• Molar Refractivity: 126.3929 cm^3
• Polarizability: 48.947105 Å^3
• Polar Surface Area: 118.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B233680

Zopiclone intermediate.