[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone

C22H24N2O3 — CID 50978825

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCC(O)(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c1-21(2,26)11-10-17-6-8-18(9-7-17)20(25)24-15-12-22(27,13-16-24)19-5-3-4-14-23-19/h3-9,14,26-27H,12-13,15-16H2,1-2H3
InChIKeyHMEMNZZYQPNIDX-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.33
Rot. Bonds2

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone (PubChem CID 50978825) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
PubChem CID50978825
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCC(O)(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c1-21(2,26)11-10-17-6-8-18(9-7-17)20(25)24-15-12-22(27,13-16-24)19-5-3-4-14-23-19/h3-9,14,26-27H,12-13,15-16H2,1-2H3
InChIKeyHMEMNZZYQPNIDX-UHFFFAOYSA-N
XLogP2.33
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone (CID 50978825) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCC(O)(c3ccccn3)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone?
The InChIKey is HMEMNZZYQPNIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-21(2,26)11-10-17-6-8-18(9-7-17)20(25)24-15-12-22(27,13-16-24)19-5-3-4-14-23-19/h3-9,14,26-27H,12-13,15-16H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone has a molecular weight of 364.45 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 50978825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).