4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride

C21H34Cl2N6O3 — CID 158566495

IUPAC4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride
SMILESCc1nnc(C23CCC(N)(CC2)CC3)o1.Cc1nnc(C23CCC(N)(CC2)CO3)o1.Cl.Cl
InChIInChI=1S/C11H17N3O.C10H15N3O2.2ClH/c1-8-13-14-9(15-8)10-2-5-11(12,6-3-10)7-4-10;1-7-12-13-8(15-7)10-4-2-9(11,3-5-10)6-14-10;;/h2-7,12H2,1H3;2-6,11H2,1H3;2*1H
InChIKeyBNTOAEPOPCWWAU-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.40
Rot. Bonds2

About 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride

4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride (PubChem CID 158566495) has the molecular formula C21H34Cl2N6O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride
PubChem CID158566495
Molecular FormulaC21H34Cl2N6O3
Molecular Weight489.45 g/mol
Exact Mass488.21
IUPAC Name4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride
SMILESCc1nnc(C23CCC(N)(CC2)CC3)o1.Cc1nnc(C23CCC(N)(CC2)CO3)o1.Cl.Cl
InChIInChI=1S/C11H17N3O.C10H15N3O2.2ClH/c1-8-13-14-9(15-8)10-2-5-11(12,6-3-10)7-4-10;1-7-12-13-8(15-7)10-4-2-9(11,3-5-10)6-14-10;;/h2-7,12H2,1H3;2-6,11H2,1H3;2*1H
InChIKeyBNTOAEPOPCWWAU-UHFFFAOYSA-N
XLogP3.40
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride?
The IUPAC name of 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride (CID 158566495) is 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride.
What is the SMILES notation for 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride?
The canonical SMILES for 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride is Cc1nnc(C23CCC(N)(CC2)CC3)o1.Cc1nnc(C23CCC(N)(CC2)CO3)o1.Cl.Cl.
What is the InChIKey of 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride?
The InChIKey is BNTOAEPOPCWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C10H15N3O2.2ClH/c1-8-13-14-9(15-8)10-2-5-11(12,6-3-10)7-4-10;1-7-12-13-8(15-7)10-4-2-9(11,3-5-10)6-14-10;;/h2-7,12H2,1H3;2-6,11H2,1H3;2*1H.
What are the key properties of 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride?
4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride has a molecular weight of 489.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octan-1-amine;1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-amine;dihydrochloride is sourced from PubChem (CID 158566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).