[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C16H20N2O3 — CID 66484784

IUPAC[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccncc1C#CCCO)N1CCCC(CO)C1
InChIInChI=1S/C16H20N2O3/c19-9-2-1-5-14-10-17-7-6-15(14)16(21)18-8-3-4-13(11-18)12-20/h6-7,10,13,19-20H,2-4,8-9,11-12H2
InChIKeyMZJJHLQDFHXLIV-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.66
Rot. Bonds3

About [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 66484784) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID66484784
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccncc1C#CCCO)N1CCCC(CO)C1
InChIInChI=1S/C16H20N2O3/c19-9-2-1-5-14-10-17-7-6-15(14)16(21)18-8-3-4-13(11-18)12-20/h6-7,10,13,19-20H,2-4,8-9,11-12H2
InChIKeyMZJJHLQDFHXLIV-UHFFFAOYSA-N
XLogP0.66
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 66483802
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799359
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66484039
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 66483025
(3-chloro-4-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66464424
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 66482687
1-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]piperidine-3-carboxamide
CID 66482050
[3-(3-aminoprop-1-ynyl)-4-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964074
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 66482684
1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]piperidine-3-carboxamide
CID 66481912
4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
CID 66483077
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443611

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 66484784) is [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccncc1C#CCCO)N1CCCC(CO)C1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is MZJJHLQDFHXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-9-2-1-5-14-10-17-7-6-15(14)16(21)18-8-3-4-13(11-18)12-20/h6-7,10,13,19-20H,2-4,8-9,11-12H2.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 288.35 g/mol, XLogP of 0.66, 3 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)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 66484784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).