1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone

C11H14N4O — CID 79969896

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone
SMILESO=C(c1cnccn1)C1CN2CCN1CC2
InChIInChI=1S/C11H14N4O/c16-11(9-7-12-1-2-13-9)10-8-14-3-5-15(10)6-4-14/h1-2,7,10H,3-6,8H2
InChIKeyIOYVCBXFAPMQDA-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.34
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone

1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone (PubChem CID 79969896) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone
PubChem CID79969896
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone
SMILESO=C(c1cnccn1)C1CN2CCN1CC2
InChIInChI=1S/C11H14N4O/c16-11(9-7-12-1-2-13-9)10-8-14-3-5-15(10)6-4-14/h1-2,7,10H,3-6,8H2
InChIKeyIOYVCBXFAPMQDA-UHFFFAOYSA-N
XLogP-0.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azetidin-3-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 66203494
1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl(pyrazin-2-yl)methanone
CID 141072428
(2R)-4-(pyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 97169281
pyrazin-2-yl(pyrrolidin-3-yl)methanone
CID 116568351
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
N-deuteriopyrazine-2-carboxamide
CID 175943999
pyrazin-2-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 114973069
(4-methylcyclohexyl)-pyrazin-2-ylmethanone
CID 63969012
potassium;hydride;pyrazine-2-carboxylic acid
CID 174693780
(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
CID 65390403
tert-butyl 3-(pyrazine-2-carbonyl)morpholine-4-carboxylate
CID 103554099

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone (CID 79969896) is 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone is O=C(c1cnccn1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone?
The InChIKey is IOYVCBXFAPMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c16-11(9-7-12-1-2-13-9)10-8-14-3-5-15(10)6-4-14/h1-2,7,10H,3-6,8H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone has a molecular weight of 218.26 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl(pyrazin-2-yl)methanone is sourced from PubChem (CID 79969896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).