4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C22H28N4O — CID 10044336

IUPAC4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C22H28N4O/c1-25(2)19-7-5-18(6-8-19)22(27)24-21-17-9-12-26(13-10-17)20(21)14-16-4-3-11-23-15-16/h3-8,11,15,17,20-21H,9-10,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyIJYFQAUVWBRZIV-LEWJYISDSA-N
MW364.49 g/mol
LogP2.58
Rot. Bonds5

About 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 10044336) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID10044336
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C22H28N4O/c1-25(2)19-7-5-18(6-8-19)22(27)24-21-17-9-12-26(13-10-17)20(21)14-16-4-3-11-23-15-16/h3-8,11,15,17,20-21H,9-10,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyIJYFQAUVWBRZIV-LEWJYISDSA-N
XLogP2.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 10044336) is 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is IJYFQAUVWBRZIV-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N4O/c1-25(2)19-7-5-18(6-8-19)22(27)24-21-17-9-12-26(13-10-17)20(21)14-16-4-3-11-23-15-16/h3-8,11,15,17,20-21H,9-10,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 10044336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).