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

C12H19N5O2 — CID 106743552

IUPAC3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1(c2nc(C3CN4CCN3CC4)no2)CCNC1
InChIInChI=1S/C12H19N5O2/c18-12(1-2-13-8-12)11-14-10(15-19-11)9-7-16-3-5-17(9)6-4-16/h9,13,18H,1-8H2
InChIKeyPWKFCIYUOVMDMW-UHFFFAOYSA-N
MW265.32 g/mol
LogP-1.08
Rot. Bonds2

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

3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 106743552) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID106743552
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1(c2nc(C3CN4CCN3CC4)no2)CCNC1
InChIInChI=1S/C12H19N5O2/c18-12(1-2-13-8-12)11-14-10(15-19-11)9-7-16-3-5-17(9)6-4-16/h9,13,18H,1-8H2
InChIKeyPWKFCIYUOVMDMW-UHFFFAOYSA-N
XLogP-1.08
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 106743552) is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is OC1(c2nc(C3CN4CCN3CC4)no2)CCNC1.
What is the InChIKey of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is PWKFCIYUOVMDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c18-12(1-2-13-8-12)11-14-10(15-19-11)9-7-16-3-5-17(9)6-4-16/h9,13,18H,1-8H2.
What are the key properties of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 265.32 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 106743552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).