6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile

C21H21N3O — CID 171943972

IUPAC6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1cccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C21H21N3O/c22-13-17-7-4-8-20(23-17)21(25)16-11-18-9-10-19(12-16)24(18)14-15-5-2-1-3-6-15/h1-8,16,18-19H,9-12,14H2
InChIKeyVHQSNOGWRRCEGZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.58
Rot. Bonds4

About 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile

6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile (PubChem CID 171943972) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
PubChem CID171943972
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
SMILESN#Cc1cccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C21H21N3O/c22-13-17-7-4-8-20(23-17)21(25)16-11-18-9-10-19(12-16)24(18)14-15-5-2-1-3-6-15/h1-8,16,18-19H,9-12,14H2
InChIKeyVHQSNOGWRRCEGZ-UHFFFAOYSA-N
XLogP3.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 171940233
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950548
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
6-(9-benzyl-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)pyridine-2-carbonitrile
CID 171958174

Frequently Asked Questions

What is the IUPAC name of 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The IUPAC name of 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile (CID 171943972) is 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile is N#Cc1cccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1.
What is the InChIKey of 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
The InChIKey is VHQSNOGWRRCEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-13-17-7-4-8-20(23-17)21(25)16-11-18-9-10-19(12-16)24(18)14-15-5-2-1-3-6-15/h1-8,16,18-19H,9-12,14H2.
What are the key properties of 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile?
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile is sourced from PubChem (CID 171943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).