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

C12H21N5O2 — CID 79969545

IUPAC1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C12H21N5O2/c1-12(18,8-13)6-10-14-11(15-19-10)9-7-16-2-4-17(9)5-3-16/h9,18H,2-8,13H2,1H3
InChIKeyMHMMMJINXMTJKY-UHFFFAOYSA-N
MW267.33 g/mol
LogP-1.01
Rot. Bonds4

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

1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (PubChem CID 79969545) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
PubChem CID79969545
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C12H21N5O2/c1-12(18,8-13)6-10-14-11(15-19-10)9-7-16-2-4-17(9)5-3-16/h9,18H,2-8,13H2,1H3
InChIKeyMHMMMJINXMTJKY-UHFFFAOYSA-N
XLogP-1.01
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (CID 79969545) is 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is CC(O)(CN)Cc1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The InChIKey is MHMMMJINXMTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(18,8-13)6-10-14-11(15-19-10)9-7-16-2-4-17(9)5-3-16/h9,18H,2-8,13H2,1H3.
What are the key properties of 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 267.33 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 79969545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).