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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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).