[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

C17H22N2O2 — CID 66482687

IUPAC[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccncc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-13(2)16-7-5-10-19(16)17(21)15-8-9-18-12-14(15)6-3-4-11-20/h8-9,12-13,16,20H,4-5,7,10-11H2,1-2H3
InChIKeyAPMKXEGTXGLWFW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.08
Rot. Bonds3

About [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 66482687) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID66482687
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccncc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-13(2)16-7-5-10-19(16)17(21)15-8-9-18-12-14(15)6-3-4-11-20/h8-9,12-13,16,20H,4-5,7,10-11H2,1-2H3
InChIKeyAPMKXEGTXGLWFW-UHFFFAOYSA-N
XLogP2.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpiperidin-1-yl)methanone
CID 66483802
(3-hydroxy-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 81443348
[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-hydroxypyrrolidin-1-yl)methanone
CID 66484039
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66484434
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799359
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 107522754
N-cyclobutyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66481893
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048
methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
CID 66483676
3-(4-hydroxybut-1-ynyl)-N-propan-2-yl-N-propylpyridine-4-carboxamide
CID 66484592

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 66482687) is [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1ccncc1C#CCCO.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is APMKXEGTXGLWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(2)16-7-5-10-19(16)17(21)15-8-9-18-12-14(15)6-3-4-11-20/h8-9,12-13,16,20H,4-5,7,10-11H2,1-2H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 66482687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).