About [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
[(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90654351) has the molecular formula C24H25N5O2
and a molecular weight of 415.50 g/mol. Its IUPAC name is [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 90654351 |
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| Molecular Formula | C24H25N5O2 |
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| Molecular Weight | 415.50 g/mol |
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| Exact Mass | 415.20 |
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| IUPAC Name | [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cncc(CO)c3)CC[C@H]2C)c1 |
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| InChI | InChI=1S/C24H25N5O2/c1-17-3-8-23(29-26-9-10-27-29)22(11-17)24(31)28-15-19(5-4-18(28)2)6-7-20-12-21(16-30)14-25-13-20/h3,8-14,18-19,30H,4-5,15-16H2,1-2H3/t18-,19+/m1/s1 |
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| InChIKey | KQFKVWFAVVKPKR-MOPGFXCFSA-N |
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| XLogP | 2.76 |
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| TPSA | 84.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 415.50 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90654351) is [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cncc(CO)c3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KQFKVWFAVVKPKR-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-3-8-23(29-26-9-10-27-29)22(11-17)24(31)28-15-19(5-4-18(28)2)6-7-20-12-21(16-30)14-25-13-20/h3,8-14,18-19,30H,4-5,15-16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 415.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90654351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).