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

C13H21N5O — CID 79969547

IUPAC3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H21N5O/c1-9-6-14-7-10(9)13-15-12(16-19-13)11-8-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3
InChIKeyKGJQDBRGGJZTOE-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.06
Rot. Bonds2

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

3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 79969547) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID79969547
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H21N5O/c1-9-6-14-7-10(9)13-15-12(16-19-13)11-8-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3
InChIKeyKGJQDBRGGJZTOE-UHFFFAOYSA-N
XLogP0.06
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.06
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-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 79969547) is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1CNCC1c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is KGJQDBRGGJZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9-6-14-7-10(9)13-15-12(16-19-13)11-8-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3.
What are the key properties of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 263.34 g/mol, XLogP of 0.06, 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-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79969547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).