3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C21H22N4O — CID 11508482

IUPAC3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESN#Cc1cccc(C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)c1
InChIInChI=1S/C21H22N4O/c22-13-15-3-1-5-18(11-15)21(26)24-20-17-6-9-25(10-7-17)19(20)12-16-4-2-8-23-14-16/h1-5,8,11,14,17,19-20H,6-7,9-10,12H2,(H,24,26)
InChIKeyAGTKJIUHJASQSI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.39
Rot. Bonds4

About 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 11508482) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID11508482
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESN#Cc1cccc(C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)c1
InChIInChI=1S/C21H22N4O/c22-13-15-3-1-5-18(11-15)21(26)24-20-17-6-9-25(10-7-17)19(20)12-16-4-2-8-23-14-16/h1-5,8,11,14,17,19-20H,6-7,9-10,12H2,(H,24,26)
InChIKeyAGTKJIUHJASQSI-UHFFFAOYSA-N
XLogP2.39
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 11508482) is 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is N#Cc1cccc(C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)c1.
What is the InChIKey of 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is AGTKJIUHJASQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-13-15-3-1-5-18(11-15)21(26)24-20-17-6-9-25(10-7-17)19(20)12-16-4-2-8-23-14-16/h1-5,8,11,14,17,19-20H,6-7,9-10,12H2,(H,24,26).
What are the key properties of 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 346.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 11508482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).