1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one

C13H23N3O — CID 112739428

IUPAC1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H23N3O/c1-2-3-4-13(17)16-8-5-12(11-16)15-9-6-14-7-10-15/h2,12,14H,1,3-11H2
InChIKeySZTHQAHBCQFNMY-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.46
Rot. Bonds4

About 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one

1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one (PubChem CID 112739428) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
PubChem CID112739428
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H23N3O/c1-2-3-4-13(17)16-8-5-12(11-16)15-9-6-14-7-10-15/h2,12,14H,1,3-11H2
InChIKeySZTHQAHBCQFNMY-UHFFFAOYSA-N
XLogP0.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120996967
2-cyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120997503
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
2-(4-methylcyclohexyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996941
1-(3-piperazin-1-ylpiperidin-1-yl)pentan-1-one
CID 115270004
1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997252
1-(3-morpholin-4-ylpyrrolidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 63172005
2-butan-2-yloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120995473
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one?
The IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one (CID 112739428) is 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one?
The canonical SMILES for 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one is C=CCCC(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one?
The InChIKey is SZTHQAHBCQFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-2-3-4-13(17)16-8-5-12(11-16)15-9-6-14-7-10-15/h2,12,14H,1,3-11H2.
What are the key properties of 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one?
1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one is sourced from PubChem (CID 112739428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).