(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol

C22H30N2O2 — CID 101102848

IUPAC(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol
SMILES[2H][C@@H]1[C@H]([2H])N([C@H](C)[C@@H](O)c2ccccc2)C([2H])([2H])C([2H])([2H])N1[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-17(21(25)19-9-5-3-6-10-19)23-13-15-24(16-14-23)18(2)22(26)20-11-7-4-8-12-20/h3-12,17-18,21-22,25-26H,13-16H2,1-2H3/t17-,18-,21-,22-/m1/s1/i13D,14D2,15D,16D2/t13-,15+,17-,18-,21-,22-
InChIKeyPUGCLOVEAQVDJD-CZLZVBKESA-N
MW360.53 g/mol
LogP2.85
Rot. Bonds6

About (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol

(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol (PubChem CID 101102848) has the molecular formula C22H30N2O2 and a molecular weight of 360.53 g/mol. Its IUPAC name is (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol
PubChem CID101102848
Molecular FormulaC22H30N2O2
Molecular Weight360.53 g/mol
Exact Mass360.27
IUPAC Name(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol
SMILES[2H][C@@H]1[C@H]([2H])N([C@H](C)[C@@H](O)c2ccccc2)C([2H])([2H])C([2H])([2H])N1[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-17(21(25)19-9-5-3-6-10-19)23-13-15-24(16-14-23)18(2)22(26)20-11-7-4-8-12-20/h3-12,17-18,21-22,25-26H,13-16H2,1-2H3/t17-,18-,21-,22-/m1/s1/i13D,14D2,15D,16D2/t13-,15+,17-,18-,21-,22-
InChIKeyPUGCLOVEAQVDJD-CZLZVBKESA-N
XLogP2.85
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol with MolForge

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Related Compounds

(1R,2R)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol
CID 11830572
1-phenyl-2-piperazin-1-ylpropan-1-ol
CID 82264476
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-phenylpropan-1-ol
CID 15072780
(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818667
2-(4-methylsulfonylpiperazin-1-yl)-1-phenylpropan-1-ol
CID 62992614
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-phenylpropan-1-ol
CID 79174920
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 46832946
1,2-diphenylethane-1,2-diol
CID 159073808
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 64599486
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 68629848
methane;2-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 160837430

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol?
The IUPAC name of (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol (CID 101102848) is (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol is [2H][C@@H]1[C@H]([2H])N([C@H](C)[C@@H](O)c2ccccc2)C([2H])([2H])C([2H])([2H])N1[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol?
The InChIKey is PUGCLOVEAQVDJD-CZLZVBKESA-N. The full InChI is InChI=1S/C22H30N2O2/c1-17(21(25)19-9-5-3-6-10-19)23-13-15-24(16-14-23)18(2)22(26)20-11-7-4-8-12-20/h3-12,17-18,21-22,25-26H,13-16H2,1-2H3/t17-,18-,21-,22-/m1/s1/i13D,14D2,15D,16D2/t13-,15+,17-,18-,21-,22-.
What are the key properties of (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol?
(1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol has a molecular weight of 360.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(5R,6S)-2,2,3,3,5,6-hexadeuterio-4-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]piperazin-1-yl]-1-phenylpropan-1-ol is sourced from PubChem (CID 101102848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).