Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2017-12-07 02:52:02 UTC |
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HMDB ID | HMDB0015592 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tetrabenazine |
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Description | A drug formerly used as an antipsychotic but now used primarily in the treatment of various movement disorders including tardive dyskinesia. Tetrabenazine blocks uptake into adrenergic storage vesicles and has been used as a high affinity label for the vesicle transport system. [PubChem] |
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Structure | |
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Synonyms | Value | Source |
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1,2,4,6,7,11b-hexahydro-3-Isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one | ChEBI | 2-oxo-3-Isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11BH-benzo[a]quinolizine | ChEBI | 2-oxo-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine | ChEBI | ro 1-9569 | HMDB | TBZ | HMDB | Tetra benazin | HMDB | Tetrabenzaine | HMDB | Tetrabenzine | HMDB | Tetrabenazine orphan brand | MeSH | Cambridge laboratories brand OF tetrabenazine | MeSH | Orphan brand OF tetrabenazine | MeSH | Roche brand OF tetrabenazine | MeSH | Shire brand OF tetrabenazine | MeSH | Xenazine | MeSH | Nitoman | MeSH |
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Chemical Formula | C19H27NO3 |
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Average Molecular Weight | 317.4226 |
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Monoisotopic Molecular Weight | 317.199093735 |
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IUPAC Name | 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one |
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Traditional Name | tetrabenazine |
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CAS Registry Number | 58-46-8 |
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SMILES | COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 |
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InChI Identifier | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 |
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InChI Key | MKJIEFSOBYUXJB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydroisoquinolines |
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Sub Class | Not Available |
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Direct Parent | Tetrahydroisoquinolines |
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Alternative Parents | |
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Substituents | - Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- Piperidinone
- Aralkylamine
- Piperidine
- Benzenoid
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Cyclic ketone
- Ether
- Azacycle
- Amine
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: |
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Role | Industrial application: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 128 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.36 g/L | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | |
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