2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone

C22H27NO2 — CID 89060558

IUPAC2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone
SMILES[2H]C1([2H])C([2H])([2H])[C@@]([2H])(CC(O)c2ccccc2)N(C)[C@@]([2H])(CC(=O)c2ccccc2)C1([2H])[2H]
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21?/m0/s1/i8D2,13D2,14D2,19D,20D
InChIKeyMXYUKLILVYORSK-CSBXHEASSA-N
MW345.51 g/mol
LogP4.24
Rot. Bonds6

About 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone

2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone (PubChem CID 89060558) has the molecular formula C22H27NO2 and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone
PubChem CID89060558
Molecular FormulaC22H27NO2
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Name2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone
SMILES[2H]C1([2H])C([2H])([2H])[C@@]([2H])(CC(O)c2ccccc2)N(C)[C@@]([2H])(CC(=O)c2ccccc2)C1([2H])[2H]
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21?/m0/s1/i8D2,13D2,14D2,19D,20D
InChIKeyMXYUKLILVYORSK-CSBXHEASSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone (CID 89060558) is 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone is [2H]C1([2H])C([2H])([2H])[C@@]([2H])(CC(O)c2ccccc2)N(C)[C@@]([2H])(CC(=O)c2ccccc2)C1([2H])[2H].
What is the InChIKey of 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone?
The InChIKey is MXYUKLILVYORSK-CSBXHEASSA-N. The full InChI is InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21?/m0/s1/i8D2,13D2,14D2,19D,20D.
What are the key properties of 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone?
2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone has a molecular weight of 345.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 89060558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).