5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

C21H19N5O — CID 90315596

IUPAC5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESC(#Cc1ccccn1)c1ccc(-c2noc(C34CCCN3CCC4)n2)nc1
InChIInChI=1S/C21H19N5O/c1-2-12-22-17(5-1)8-6-16-7-9-18(23-15-16)19-24-20(27-25-19)21-10-3-13-26(21)14-4-11-21/h1-2,5,7,9,12,15H,3-4,10-11,13-14H2
InChIKeyKMAKMGZXBNZVBN-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.01
Rot. Bonds2

About 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 90315596) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID90315596
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESC(#Cc1ccccn1)c1ccc(-c2noc(C34CCCN3CCC4)n2)nc1
InChIInChI=1S/C21H19N5O/c1-2-12-22-17(5-1)8-6-16-7-9-18(23-15-16)19-24-20(27-25-19)21-10-3-13-26(21)14-4-11-21/h1-2,5,7,9,12,15H,3-4,10-11,13-14H2
InChIKeyKMAKMGZXBNZVBN-UHFFFAOYSA-N
XLogP3.01
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (CID 90315596) is 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is C(#Cc1ccccn1)c1ccc(-c2noc(C34CCCN3CCC4)n2)nc1.
What is the InChIKey of 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is KMAKMGZXBNZVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-12-22-17(5-1)8-6-16-7-9-18(23-15-16)19-24-20(27-25-19)21-10-3-13-26(21)14-4-11-21/h1-2,5,7,9,12,15H,3-4,10-11,13-14H2.
What are the key properties of 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 357.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).