1-piperidin-4-ylhept-5-yn-2-one

C12H19NO — CID 116560051

IUPAC1-piperidin-4-ylhept-5-yn-2-one
SMILESCC#CCCC(=O)CC1CCNCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-5-12(14)10-11-6-8-13-9-7-11/h11,13H,4-10H2,1H3
InChIKeyCZDTUEHWDJSWDG-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.75
Rot. Bonds4

About 1-piperidin-4-ylhept-5-yn-2-one

1-piperidin-4-ylhept-5-yn-2-one (PubChem CID 116560051) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-piperidin-4-ylhept-5-yn-2-one.

Molecular Properties

Compound Name1-piperidin-4-ylhept-5-yn-2-one
PubChem CID116560051
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-piperidin-4-ylhept-5-yn-2-one
SMILESCC#CCCC(=O)CC1CCNCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-5-12(14)10-11-6-8-13-9-7-11/h11,13H,4-10H2,1H3
InChIKeyCZDTUEHWDJSWDG-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylhept-5-yn-2-one
CID 104803463
1-piperidin-4-ylhept-5-yn-3-one
CID 116563317
1-piperidin-4-ylhexan-2-one
CID 116559845
1-piperidin-4-ylundecan-2-one
CID 116559812
1-piperidin-4-ylpent-4-yn-2-one
CID 116559802
6,6,6-trifluoro-1-piperidin-4-ylhexan-2-one
CID 116559967
1-(2-bicyclo[2.2.1]heptanyl)hept-5-yn-2-one
CID 115801619
1-(4-aminopiperidin-1-yl)hept-5-yn-2-one
CID 116593394
1-cyclopropylhex-4-yn-1-one
CID 63351582
1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606037
4-(but-2-ynoxymethyl)piperidine
CID 62340239
2-cyclopropyl-N-pent-3-ynylacetamide
CID 104581149

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-ylhept-5-yn-2-one?
The IUPAC name of 1-piperidin-4-ylhept-5-yn-2-one (CID 116560051) is 1-piperidin-4-ylhept-5-yn-2-one.
What is the SMILES notation for 1-piperidin-4-ylhept-5-yn-2-one?
The canonical SMILES for 1-piperidin-4-ylhept-5-yn-2-one is CC#CCCC(=O)CC1CCNCC1.
What is the InChIKey of 1-piperidin-4-ylhept-5-yn-2-one?
The InChIKey is CZDTUEHWDJSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-5-12(14)10-11-6-8-13-9-7-11/h11,13H,4-10H2,1H3.
What are the key properties of 1-piperidin-4-ylhept-5-yn-2-one?
1-piperidin-4-ylhept-5-yn-2-one has a molecular weight of 193.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-ylhept-5-yn-2-one is sourced from PubChem (CID 116560051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).