5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride

C19H26ClN3O3 — CID 119948303

IUPAC5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1OC.Cl
InChIInChI=1S/C19H25N3O3.ClH/c1-23-16-6-3-12(9-17(16)24-2)10-18-21-19(25-22-18)11-13-7-14-4-5-15(8-13)20-14;/h3,6,9,13-15,20H,4-5,7-8,10-11H2,1-2H3;1H
InChIKeyXDQPZQDHEVZVBO-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.17
Rot. Bonds6

About 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride

5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 119948303) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID119948303
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1OC.Cl
InChIInChI=1S/C19H25N3O3.ClH/c1-23-16-6-3-12(9-17(16)24-2)10-18-21-19(25-22-18)11-13-7-14-4-5-15(8-13)20-14;/h3,6,9,13-15,20H,4-5,7-8,10-11H2,1-2H3;1H
InChIKeyXDQPZQDHEVZVBO-UHFFFAOYSA-N
XLogP3.17
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride (CID 119948303) is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride is COc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1OC.Cl.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is XDQPZQDHEVZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.ClH/c1-23-16-6-3-12(9-17(16)24-2)10-18-21-19(25-22-18)11-13-7-14-4-5-15(8-13)20-14;/h3,6,9,13-15,20H,4-5,7-8,10-11H2,1-2H3;1H.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119948303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).