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

C20H26N4O — CID 133112147

IUPAC2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESc1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2nnc(C4CC4)o2)C3)cc1
InChIInChI=1S/C20H26N4O/c1-2-4-15(5-3-1)10-23-11-16-6-9-18(13-23)24(12-16)14-19-21-22-20(25-19)17-7-8-17/h1-5,16-18H,6-14H2/t16-,18+/m1/s1
InChIKeyMCPSTNXDJJLRKC-AEFFLSMTSA-N
MW338.45 g/mol
LogP3.04
Rot. Bonds5

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

2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole (PubChem CID 133112147) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID133112147
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESc1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2nnc(C4CC4)o2)C3)cc1
InChIInChI=1S/C20H26N4O/c1-2-4-15(5-3-1)10-23-11-16-6-9-18(13-23)24(12-16)14-19-21-22-20(25-19)17-7-8-17/h1-5,16-18H,6-14H2/t16-,18+/m1/s1
InChIKeyMCPSTNXDJJLRKC-AEFFLSMTSA-N
XLogP3.04
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole (CID 133112147) is 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole is c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2nnc(C4CC4)o2)C3)cc1.
What is the InChIKey of 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The InChIKey is MCPSTNXDJJLRKC-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-4-15(5-3-1)10-23-11-16-6-9-18(13-23)24(12-16)14-19-21-22-20(25-19)17-7-8-17/h1-5,16-18H,6-14H2/t16-,18+/m1/s1.
What are the key properties of 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole?
2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole has a molecular weight of 338.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole is sourced from PubChem (CID 133112147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).