3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C16H17ClN4 — CID 18519951

IUPAC3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CCCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C16H17ClN4/c17-13-6-12(9-20-10-13)16(11-19)7-14-2-3-15(8-16)21(14)5-1-4-18/h6,9-10,14-15H,1-3,5,7-8H2
InChIKeyHLBJNPWWLNYQPR-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.04
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519951) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519951
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CCCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C16H17ClN4/c17-13-6-12(9-20-10-13)16(11-19)7-14-2-3-15(8-16)21(14)5-1-4-18/h6,9-10,14-15H,1-3,5,7-8H2
InChIKeyHLBJNPWWLNYQPR-UHFFFAOYSA-N
XLogP3.04
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519951) is 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CCCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is HLBJNPWWLNYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-13-6-12(9-20-10-13)16(11-19)7-14-2-3-15(8-16)21(14)5-1-4-18/h6,9-10,14-15H,1-3,5,7-8H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).