4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione

C14H13N3O4 — CID 66483077

IUPAC4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccncc2C#CCCO)CC(=O)N1
InChIInChI=1S/C14H13N3O4/c18-6-2-1-3-10-7-15-5-4-11(10)14(21)17-8-12(19)16-13(20)9-17/h4-5,7,18H,2,6,8-9H2,(H,16,19,20)
InChIKeyCOCXSSVINVGLGG-UHFFFAOYSA-N
MW287.28 g/mol
LogP-1.09
Rot. Bonds2

About 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione

4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione (PubChem CID 66483077) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
PubChem CID66483077
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccncc2C#CCCO)CC(=O)N1
InChIInChI=1S/C14H13N3O4/c18-6-2-1-3-10-7-15-5-4-11(10)14(21)17-8-12(19)16-13(20)9-17/h4-5,7,18H,2,6,8-9H2,(H,16,19,20)
InChIKeyCOCXSSVINVGLGG-UHFFFAOYSA-N
XLogP-1.09
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799359
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 66483802
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66484784
4-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891762
4-(3-hydrazinylpyridine-4-carbonyl)piperazine-2,6-dione
CID 105072287
N,N-diethyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66484764
3-(4-hydroxybut-1-ynyl)-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-4-carboxamide
CID 79360832
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione (CID 66483077) is 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione is O=C1CN(C(=O)c2ccncc2C#CCCO)CC(=O)N1.
What is the InChIKey of 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione?
The InChIKey is COCXSSVINVGLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-6-2-1-3-10-7-15-5-4-11(10)14(21)17-8-12(19)16-13(20)9-17/h4-5,7,18H,2,6,8-9H2,(H,16,19,20).
What are the key properties of 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione?
4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione has a molecular weight of 287.28 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 66483077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).