5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile

C22H23N3O — CID 171944128

IUPAC5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1
InChIInChI=1S/C22H23N3O/c23-13-19-10-9-17(14-24-19)22(26)18-11-20-7-4-8-21(12-18)25(20)15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-12,15H2
InChIKeySSLGCFVPNCXMSA-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.97
Rot. Bonds4

About 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile

5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile (PubChem CID 171944128) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
PubChem CID171944128
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1
InChIInChI=1S/C22H23N3O/c23-13-19-10-9-17(14-24-19)22(26)18-11-20-7-4-8-21(12-18)25(20)15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-12,15H2
InChIKeySSLGCFVPNCXMSA-UHFFFAOYSA-N
XLogP3.97
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948746
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944140
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 171948521

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile (CID 171944128) is 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile is N#Cc1ccc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)cn1.
What is the InChIKey of 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile?
The InChIKey is SSLGCFVPNCXMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c23-13-19-10-9-17(14-24-19)22(26)18-11-20-7-4-8-21(12-18)25(20)15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-12,15H2.
What are the key properties of 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile?
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile is sourced from PubChem (CID 171944128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).