Eszopiclone

C₁₇H₁₇ClN₆O₃CAS 138729-47-2388.81 g/mol

Open in Covalent MOL file

Amide Aryl halide Carbamate Lactam Tertiary amine

Properties

Molecular formula: C₁₇H₁₇ClN₆O₃
Molar mass: 388.81 g/mol
Exact mass: 388.1051 Da
logP: 1.57Crippen estimate
Polar surface area: 91.8 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed14.3% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled28.6% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin71.4% of notifiers
H315 Causes skin irritation71.4% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation42.9% of notifiers
H336 May cause drowsiness or dizziness14.3% of notifiers
H361 Suspected of damaging fertility or the unborn child71.4% of notifiers
H361f Suspected of damaging fertility14.3% of notifiers
H411 Toxic to aquatic life with long lasting effects28.6% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

138729-47-2

SMILES

CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1

InChIKey

GBBSUAFBMRNDJC-INIZCTEOSA-N

InChI

InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

1-Piperazinecarboxylic acid, 4-methyl-, (5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester
1-Piperazinecarboxylic acid, 4-methyl-, 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester, (S)-
5H-Pyrrolo[3,4-b]pyrazine, 1-piperazinecarboxylic acid deriv.
(+)-Zopiclone
(S)-Zopiclone
Esopiclone
Estorra
Lunesta
(+)-Eszopiclone
(S)-Eszopiclone
[(7S)-6-(5-Chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

Work with Eszopiclone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Zopiclone43200-80-2Stereo not defined

Similar compounds

6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one43200-81-358 % similar (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone459168-41-335 % similar Loratadine ketone130642-50-133 % similar N-Methyldesloratadine38092-89-631 % similar Loratadine79794-75-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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