5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile

C17H23ClN4O — CID 167927563

IUPAC5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile
SMILESCOCCN1C2CCC1CC(N(C)c1nc(C#N)ccc1Cl)C2
InChIInChI=1S/C17H23ClN4O/c1-21(17-16(18)6-3-12(11-19)20-17)15-9-13-4-5-14(10-15)22(13)7-8-23-2/h3,6,13-15H,4-5,7-10H2,1-2H3
InChIKeyUOCMMHUJBOWGJW-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.68
Rot. Bonds5

About 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile

5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile (PubChem CID 167927563) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile
PubChem CID167927563
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile
SMILESCOCCN1C2CCC1CC(N(C)c1nc(C#N)ccc1Cl)C2
InChIInChI=1S/C17H23ClN4O/c1-21(17-16(18)6-3-12(11-19)20-17)15-9-13-4-5-14(10-15)22(13)7-8-23-2/h3,6,13-15H,4-5,7-10H2,1-2H3
InChIKeyUOCMMHUJBOWGJW-UHFFFAOYSA-N
XLogP2.68
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile?
The IUPAC name of 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile (CID 167927563) is 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile is COCCN1C2CCC1CC(N(C)c1nc(C#N)ccc1Cl)C2.
What is the InChIKey of 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile?
The InChIKey is UOCMMHUJBOWGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-21(17-16(18)6-3-12(11-19)20-17)15-9-13-4-5-14(10-15)22(13)7-8-23-2/h3,6,13-15H,4-5,7-10H2,1-2H3.
What are the key properties of 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile?
5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile has a molecular weight of 334.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 167927563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).