3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one

C9H17NO2 — CID 123157791

IUPAC3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one
SMILES[2H]CC1(C)[15N](O)C(C)(C)CC(=O)C1([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D,5D2,10+1
InChIKeyKMEUSKGEUADGET-LOWYGAQLSA-N
MW175.25 g/mol
LogP1.60
Rot. Bonds1

About 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one

3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one (PubChem CID 123157791) has the molecular formula C9H17NO2 and a molecular weight of 175.25 g/mol. Its IUPAC name is 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one.

Molecular Properties

Compound Name3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one
PubChem CID123157791
Molecular FormulaC9H17NO2
Molecular Weight175.25 g/mol
Exact Mass175.14
IUPAC Name3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one
SMILES[2H]CC1(C)[15N](O)C(C)(C)CC(=O)C1([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D,5D2,10+1
InChIKeyKMEUSKGEUADGET-LOWYGAQLSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one?
The IUPAC name of 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one (CID 123157791) is 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one.
What is the SMILES notation for 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one?
The canonical SMILES for 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one is [2H]CC1(C)[15N](O)C(C)(C)CC(=O)C1([2H])[2H].
What is the InChIKey of 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one?
The InChIKey is KMEUSKGEUADGET-LOWYGAQLSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D,5D2,10+1.
What are the key properties of 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one?
3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one has a molecular weight of 175.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-2-(deuteriomethyl)-1-hydroxy-2,6,6-trimethyl(115N)azinan-4-one is sourced from PubChem (CID 123157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).