2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide

C13H19N4O2+ — CID 86627864

IUPAC2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](O)C2)Nc1cnccn1
InChIInChI=1S/C13H18N4O2/c18-11-8-17(5-1-10(11)2-6-17)9-13(19)16-12-7-14-3-4-15-12/h3-4,7,10-11,18H,1-2,5-6,8-9H2/p+1/t10?,11-,17?/m0/s1
InChIKeyQHBXSBLEMPMCEU-GCULGPDHSA-O
MW263.32 g/mol
LogP0.02
Rot. Bonds3

About 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide

2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide (PubChem CID 86627864) has the molecular formula C13H19N4O2+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide
PubChem CID86627864
Molecular FormulaC13H19N4O2+
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](O)C2)Nc1cnccn1
InChIInChI=1S/C13H18N4O2/c18-11-8-17(5-1-10(11)2-6-17)9-13(19)16-12-7-14-3-4-15-12/h3-4,7,10-11,18H,1-2,5-6,8-9H2/p+1/t10?,11-,17?/m0/s1
InChIKeyQHBXSBLEMPMCEU-GCULGPDHSA-O
XLogP0.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide
CID 87438004
[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
CID 87438056
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 87437686
[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
CID 87437856
2-(2-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-pyrazin-2-ylacetamide
CID 87800788
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11656809
[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 24999224
2-(cyclopropylmethoxy)-N-pyrazin-2-ylacetamide
CID 86794489
N-pyrazin-2-ylpiperidine-4-carboxamide
CID 43616167
2-piperidin-4-ylsulfanyl-N-pyrazin-2-ylacetamide
CID 114626669
1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 44511798
2-(4-hydroxyazepan-1-yl)-N-pyrazin-2-ylacetamide
CID 131921726

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide?
The IUPAC name of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide (CID 86627864) is 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide.
What is the SMILES notation for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide?
The canonical SMILES for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide is O=C(C[N+]12CCC(CC1)[C@@H](O)C2)Nc1cnccn1.
What is the InChIKey of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide?
The InChIKey is QHBXSBLEMPMCEU-GCULGPDHSA-O. The full InChI is InChI=1S/C13H18N4O2/c18-11-8-17(5-1-10(11)2-6-17)9-13(19)16-12-7-14-3-4-15-12/h3-4,7,10-11,18H,1-2,5-6,8-9H2/p+1/t10?,11-,17?/m0/s1.
What are the key properties of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide?
2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide has a molecular weight of 263.32 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide is sourced from PubChem (CID 86627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).