(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol

C17H25NO2 — CID 162873149

IUPAC(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol
SMILESC[C@H](O)C[C@H]1CC=C[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-8,10,13,15-17,19-20H,9,11-12H2,1-2H3/t13-,15+,16+,17-/m0/s1
InChIKeyCZHJFVUTFXWPCR-SVGFKBNWSA-N
MW275.39 g/mol
LogP2.51
Rot. Bonds5

About (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol

(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol (PubChem CID 162873149) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol
PubChem CID162873149
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol
SMILESC[C@H](O)C[C@H]1CC=C[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-8,10,13,15-17,19-20H,9,11-12H2,1-2H3/t13-,15+,16+,17-/m0/s1
InChIKeyCZHJFVUTFXWPCR-SVGFKBNWSA-N
XLogP2.51
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol (CID 162873149) is (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol is C[C@H](O)C[C@H]1CC=C[C@H](C[C@H](O)c2ccccc2)N1C.
What is the InChIKey of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol?
The InChIKey is CZHJFVUTFXWPCR-SVGFKBNWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-8,10,13,15-17,19-20H,9,11-12H2,1-2H3/t13-,15+,16+,17-/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol?
(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol has a molecular weight of 275.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol is sourced from PubChem (CID 162873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).