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

C23H26N4O — CID 133138226

IUPAC2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nnc(-c4ccccc4)o2)C3)cc1
InChIInChI=1S/C23H26N4O/c1-3-7-18(8-4-1)14-27-15-19-11-12-21(27)16-26(13-19)17-22-24-25-23(28-22)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m1/s1
InChIKeyVVKCGNAMIYROOF-CTNGQTDRSA-N
MW374.49 g/mol
LogP3.83
Rot. Bonds5

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

2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 133138226) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID133138226
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nnc(-c4ccccc4)o2)C3)cc1
InChIInChI=1S/C23H26N4O/c1-3-7-18(8-4-1)14-27-15-19-11-12-21(27)16-26(13-19)17-22-24-25-23(28-22)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m1/s1
InChIKeyVVKCGNAMIYROOF-CTNGQTDRSA-N
XLogP3.83
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 133138226) is 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nnc(-c4ccccc4)o2)C3)cc1.
What is the InChIKey of 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is VVKCGNAMIYROOF-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-7-18(8-4-1)14-27-15-19-11-12-21(27)16-26(13-19)17-22-24-25-23(28-22)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m1/s1.
What are the key properties of 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 374.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 133138226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).