[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C16H20N2O3 — CID 114799359

IUPAC[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccncc1C#CCCO)N1CCC(CCO)C1
InChIInChI=1S/C16H20N2O3/c19-9-2-1-3-14-11-17-7-4-15(14)16(21)18-8-5-13(12-18)6-10-20/h4,7,11,13,19-20H,2,5-6,8-10,12H2
InChIKeyUWVUNDXKVANZMN-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.66
Rot. Bonds4

About [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 114799359) 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-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID114799359
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccncc1C#CCCO)N1CCC(CCO)C1
InChIInChI=1S/C16H20N2O3/c19-9-2-1-3-14-11-17-7-4-15(14)16(21)18-8-5-13(12-18)6-10-20/h4,7,11,13,19-20H,2,5-6,8-10,12H2
InChIKeyUWVUNDXKVANZMN-UHFFFAOYSA-N
XLogP0.66
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66484039
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66484784
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 66483025
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 66483802
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 66482684
4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
CID 66483077
(4-hydroxypiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66483024
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963984
N-cyclobutyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66481893
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 66482687
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114802012
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 114799359) is [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is O=C(c1ccncc1C#CCCO)N1CCC(CCO)C1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UWVUNDXKVANZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-9-2-1-3-14-11-17-7-4-15(14)16(21)18-8-5-13(12-18)6-10-20/h4,7,11,13,19-20H,2,5-6,8-10,12H2.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 288.35 g/mol, XLogP of 0.66, 4 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-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114799359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).