1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone

C17H23ClN4O — CID 138806991

IUPAC1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(C1CC2CCN1CC2)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H23ClN4O/c18-14-1-2-16(19-12-14)21-7-9-22(10-8-21)17(23)15-11-13-3-5-20(15)6-4-13/h1-2,12-13,15H,3-11H2
InChIKeyCLSBFOXEIXEAJI-UHFFFAOYSA-N
MW334.85 g/mol
LogP1.87
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone

1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 138806991) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID138806991
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(C1CC2CCN1CC2)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H23ClN4O/c18-14-1-2-16(19-12-14)21-7-9-22(10-8-21)17(23)15-11-13-3-5-20(15)6-4-13/h1-2,12-13,15H,3-11H2
InChIKeyCLSBFOXEIXEAJI-UHFFFAOYSA-N
XLogP1.87
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 122156291
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120634302
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55876732
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119848016
6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053320
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119848066
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-(4-propan-2-ylpiperazin-2-yl)methanone
CID 72577389
4-(5-chloro-2-pyridinyl)-N-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 75506359

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone (CID 138806991) is 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone is O=C(C1CC2CCN1CC2)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is CLSBFOXEIXEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c18-14-1-2-16(19-12-14)21-7-9-22(10-8-21)17(23)15-11-13-3-5-20(15)6-4-13/h1-2,12-13,15H,3-11H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone?
1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 334.85 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-2-yl-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 138806991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).