5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole

C18H22N4O — CID 139520213

IUPAC5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESC=CC(C)C1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C18H22N4O/c1-3-12(2)13-9-14-5-4-6-18(14,10-13)17-21-16(22-23-17)15-11-19-7-8-20-15/h3,7-8,11-14H,1,4-6,9-10H2,2H3/t12?,13?,14-,18-/m1/s1
InChIKeyFHHZUOKQSPBDQH-YOVVGYSCSA-N
MW310.40 g/mol
LogP3.80
Rot. Bonds4

About 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole

5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole (PubChem CID 139520213) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
PubChem CID139520213
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESC=CC(C)C1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C18H22N4O/c1-3-12(2)13-9-14-5-4-6-18(14,10-13)17-21-16(22-23-17)15-11-19-7-8-20-15/h3,7-8,11-14H,1,4-6,9-10H2,2H3/t12?,13?,14-,18-/m1/s1
InChIKeyFHHZUOKQSPBDQH-YOVVGYSCSA-N
XLogP3.80
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
CID 45245159
5-Cycloheptyl-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 71974112
3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole
CID 66892702
5-(2-Bicyclo[2.2.1]hept-5-enyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 128792048
2-{5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine
CID 39796778
1-[(3aS,6aS)-3a-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]-octahydrocyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
CID 121582189
5-[rel-(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
CID 29048576
5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
CID 29048579
4,4-Dimethyl-3-[2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pentan-1-amine
CID 64360293
5-(Cycloheptylmethyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 71859059
5-(2-Bicyclo[2.2.1]heptanylmethyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 71974113
5-(2-Bicyclo[2.2.1]hept-5-enyl)-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
CID 74582026

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole (CID 139520213) is 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole is C=CC(C)C1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1.
What is the InChIKey of 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The InChIKey is FHHZUOKQSPBDQH-YOVVGYSCSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-12(2)13-9-14-5-4-6-18(14,10-13)17-21-16(22-23-17)15-11-19-7-8-20-15/h3,7-8,11-14H,1,4-6,9-10H2,2H3/t12?,13?,14-,18-/m1/s1.
What are the key properties of 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole has a molecular weight of 310.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aR)-2-but-3-en-2-yl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 139520213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).