[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone

C16H20N2O3 — CID 107523279

IUPAC[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ncccc2C#CCCO)C1
InChIInChI=1S/C16H20N2O3/c1-16(21)8-5-10-18(12-16)15(20)14-13(6-2-3-11-19)7-4-9-17-14/h4,7,9,19,21H,3,5,8,10-12H2,1H3
InChIKeyVISGSDNBAJZGDC-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.80
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone

[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107523279) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID107523279
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ncccc2C#CCCO)C1
InChIInChI=1S/C16H20N2O3/c1-16(21)8-5-10-18(12-16)15(20)14-13(6-2-3-11-19)7-4-9-17-14/h4,7,9,19,21H,3,5,8,10-12H2,1H3
InChIKeyVISGSDNBAJZGDC-UHFFFAOYSA-N
XLogP0.80
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.80
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 [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 107523279) is [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone is CC1(O)CCCN(C(=O)c2ncccc2C#CCCO)C1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is VISGSDNBAJZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(21)8-5-10-18(12-16)15(20)14-13(6-2-3-11-19)7-4-9-17-14/h4,7,9,19,21H,3,5,8,10-12H2,1H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 288.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107523279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).