3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole

C18H24N4O2 — CID 133129510

IUPAC3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(c1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H24N4O2/c1-23-10-9-21-11-14-7-8-16(21)13-22(12-14)18-19-17(24-20-18)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16-/m0/s1
InChIKeyMCBYSBZTAFEXLZ-HOCLYGCPSA-N
MW328.42 g/mol
LogP2.28
Rot. Bonds5

About 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole

3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 133129510) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID133129510
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(c1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H24N4O2/c1-23-10-9-21-11-14-7-8-16(21)13-22(12-14)18-19-17(24-20-18)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16-/m0/s1
InChIKeyMCBYSBZTAFEXLZ-HOCLYGCPSA-N
XLogP2.28
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole (CID 133129510) is 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole is COCCN1C[C@@H]2CC[C@H]1CN(c1noc(-c3ccccc3)n1)C2.
What is the InChIKey of 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is MCBYSBZTAFEXLZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-23-10-9-21-11-14-7-8-16(21)13-22(12-14)18-19-17(24-20-18)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole?
3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 328.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 133129510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).