Deutetrabenazine

C₁₉H₂₇NO₃ — CID 45255840

About Deutetrabenazine

Deutetrabenazine (PubChem CID 45255840) has the molecular formula C₁₉H₂₇NO₃ and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: Deutetrabenazine
• PubChem CID: 45255840
• Molecular Formula: C₁₉H₂₇NO₃
• Molecular Weight: 323.47 g/mol
• Exact Mass: 323.24
• IUPAC Name: 3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
• SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(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/i3D3,4D3
• InChIKey: MKJIEFSOBYUXJB-LIJFRPJRSA-N
• XLogP: 3.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.47
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Deutetrabenazine?

The IUPAC name of Deutetrabenazine (CID 45255840) is 3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for Deutetrabenazine?

The canonical SMILES for Deutetrabenazine is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2.

What is the InChIKey of Deutetrabenazine?

The InChIKey is MKJIEFSOBYUXJB-LIJFRPJRSA-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/i3D3,4D3.

What are the key properties of Deutetrabenazine?

Deutetrabenazine has a molecular weight of 323.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Deutetrabenazine is sourced from PubChem (CID 45255840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45255840 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5226 — approved-drug record (CC BY-SA 4.0)

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