Tetrabenazine

C₁₉H₂₇NO₃ — CID 11634155

About Tetrabenazine

Tetrabenazine (PubChem CID 11634155) has the molecular formula C₁₉H₂₇NO₃ and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: Tetrabenazine
• PubChem CID: 11634155
• Molecular Formula: C₁₉H₂₇NO₃
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.20
• IUPAC Name: (3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
• SMILES: COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
• InChI: 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/t14-,16-/m0/s1
• InChIKey: MKJIEFSOBYUXJB-HOCLYGCPSA-N
• XLogP: 3.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tetrabenazine?

The IUPAC name of Tetrabenazine (CID 11634155) is (3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for Tetrabenazine?

The canonical SMILES for Tetrabenazine is COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2.

What is the InChIKey of Tetrabenazine?

The InChIKey is MKJIEFSOBYUXJB-HOCLYGCPSA-N. The full InChI is 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/t14-,16-/m0/s1.

What are the key properties of Tetrabenazine?

Tetrabenazine has a molecular weight of 317.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrabenazine is sourced from PubChem (CID 11634155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11634155 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2609 — approved-drug record (CC BY-SA 4.0)

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