5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole

C21H28N4O — CID 155559084

IUPAC5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(CN2C[C@@H]3CC[C@H]2CN(C2Cc4ccccc4C2)C3)n1
InChIInChI=1S/C21H28N4O/c1-2-20-22-21(26-23-20)14-25-12-15-7-8-18(25)13-24(11-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,2,7-14H2,1H3/t15-,18+/m1/s1
InChIKeyNOYNIYBRHXZBHH-QAPCUYQASA-N
MW352.48 g/mol
LogP2.70
Rot. Bonds4

About 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole

5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 155559084) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole
PubChem CID155559084
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(CN2C[C@@H]3CC[C@H]2CN(C2Cc4ccccc4C2)C3)n1
InChIInChI=1S/C21H28N4O/c1-2-20-22-21(26-23-20)14-25-12-15-7-8-18(25)13-24(11-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,2,7-14H2,1H3/t15-,18+/m1/s1
InChIKeyNOYNIYBRHXZBHH-QAPCUYQASA-N
XLogP2.70
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 72843810
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875526
3-ethyl-5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-1,2,4-oxadiazole
CID 94815585
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 72864758
3-[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-propan-2-ylpropanamide
CID 133120714
3-phenyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2,4-oxadiazole
CID 72941255
3-(2-phenylethyl)-5-[[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 29153501
1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methylsulfanylethanone
CID 70758751
(1R,5R)-N,N-dimethyl-6-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70774588
3-(cyclopropylmethyl)-5-[[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45212571
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56819980
ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 90927878

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole (CID 155559084) is 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole is CCc1noc(CN2C[C@@H]3CC[C@H]2CN(C2Cc4ccccc4C2)C3)n1.
What is the InChIKey of 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is NOYNIYBRHXZBHH-QAPCUYQASA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-20-22-21(26-23-20)14-25-12-15-7-8-18(25)13-24(11-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,2,7-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 352.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5S)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 155559084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).