[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone

C17H23ClN4O — CID 125178565

IUPAC[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1Cl)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H23ClN4O/c18-15-11-19-4-1-14(15)17(23)22-9-7-21(8-10-22)16-12-20-5-2-13(16)3-6-20/h1,4,11,13,16H,2-3,5-10,12H2/t16-/m1/s1
InChIKeyWEFJSCIBVAVTGF-MRXNPFEDSA-N
MW334.85 g/mol
LogP1.59
Rot. Bonds2

About [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone

[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone (PubChem CID 125178565) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
PubChem CID125178565
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1Cl)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H23ClN4O/c18-15-11-19-4-1-14(15)17(23)22-9-7-21(8-10-22)16-12-20-5-2-13(16)3-6-20/h1,4,11,13,16H,2-3,5-10,12H2/t16-/m1/s1
InChIKeyWEFJSCIBVAVTGF-MRXNPFEDSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
[(3R)-3-aminopiperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 102978397
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 126425648
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91835242
1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid
CID 118793030
(3R)-1-(3-chloropyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81118358
1-(3-chloropyridine-4-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77135123
(3-chloro-4-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66464424
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 70739896
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
[3-(aminomethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66484755

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone?
The IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone (CID 125178565) is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone?
The canonical SMILES for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone is O=C(c1ccncc1Cl)N1CCN([C@@H]2CN3CCC2CC3)CC1.
What is the InChIKey of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone?
The InChIKey is WEFJSCIBVAVTGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23ClN4O/c18-15-11-19-4-1-14(15)17(23)22-9-7-21(8-10-22)16-12-20-5-2-13(16)3-6-20/h1,4,11,13,16H,2-3,5-10,12H2/t16-/m1/s1.
What are the key properties of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone?
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone has a molecular weight of 334.85 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 125178565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).