2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C18H19N3S — CID 845538

IUPAC2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccncc1)CCCCCC2
InChIInChI=1S/C18H19N3S/c19-12-16-11-15-5-3-1-2-4-6-17(15)21-18(16)22-13-14-7-9-20-10-8-14/h7-11H,1-6,13H2
InChIKeyLJFVHYQKZVGDKO-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.30
Rot. Bonds3

About 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 845538) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID845538
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccncc1)CCCCCC2
InChIInChI=1S/C18H19N3S/c19-12-16-11-15-5-3-1-2-4-6-17(15)21-18(16)22-13-14-7-9-20-10-8-14/h7-11H,1-6,13H2
InChIKeyLJFVHYQKZVGDKO-UHFFFAOYSA-N
XLogP4.30
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 845538) is 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccncc1)CCCCCC2.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is LJFVHYQKZVGDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c19-12-16-11-15-5-3-1-2-4-6-17(15)21-18(16)22-13-14-7-9-20-10-8-14/h7-11H,1-6,13H2.
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 309.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 845538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).