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Molecule
Eszopiclone
CAS: 138729-47-2 · C17H17ClN6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138729-47-2
- Molecular Formula
- C17H17ClN6O3
- Molecular Mass
- 388.82 g/mol
Identifiers
CAS Registry Number
138729-47-2
SMILES
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChI Key
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
Names and Synonyms
- Eszopiclone Synonym
- 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 Synonym
- 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)- Synonym
- 5H-Pyrrolo[3,4-b]pyrazine, 1-piperazinecarboxylic acid deriv. Synonym
- (+)-Zopiclone Synonym
- (S)-Zopiclone Synonym
- Eszopiclone Synonym
- Esopiclone Synonym
- Estorra Synonym
- Lunesta Synonym
- (+)-Eszopiclone Synonym
- (S)-Eszopiclone Synonym
- [(7S)-6-(5-Chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.82 g/mol | CAS Common Chemistry |
| 388.8150000000001 g/mol | RDKit | |
| 388.815 g/mol | RDKit | |
| 388.812 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1C2=NC=CN=C2C(=O)N1C3=NC=C(Cl)C=C3)N4CCN(C)CC4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N | CAS Common Chemistry |
| Name | Eszopiclone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.75999999999999 Ų | RDKit |
| 91.76 Ų | RDKit | |
| 89.48 Ų | chempirical lib | |
| LogP | 1.5679999999999998 | RDKit |
| 1.568 | RDKit | |
| Molar Refractivity | 96.38050000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 388.10506608400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 388.82 g/mol. Edit any field — others recompute live.
