3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

C12H19N5O — CID 79968980

IUPAC3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESC1CC(c2nc(C3CN4CCN3CC4)no2)CN1
InChIInChI=1S/C12H19N5O/c1-2-13-7-9(1)12-14-11(15-18-12)10-8-16-3-5-17(10)6-4-16/h9-10,13H,1-8H2
InChIKeyLKQYMPWXVFEHIU-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.18
Rot. Bonds2

About 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (PubChem CID 79968980) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
PubChem CID79968980
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESC1CC(c2nc(C3CN4CCN3CC4)no2)CN1
InChIInChI=1S/C12H19N5O/c1-2-13-7-9(1)12-14-11(15-18-12)10-8-16-3-5-17(10)6-4-16/h9-10,13H,1-8H2
InChIKeyLKQYMPWXVFEHIU-UHFFFAOYSA-N
XLogP-0.18
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (CID 79968980) is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is C1CC(c2nc(C3CN4CCN3CC4)no2)CN1.
What is the InChIKey of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The InChIKey is LKQYMPWXVFEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-2-13-7-9(1)12-14-11(15-18-12)10-8-16-3-5-17(10)6-4-16/h9-10,13H,1-8H2.
What are the key properties of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole has a molecular weight of 249.32 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 79968980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).