5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride

C21H22ClN3O2 — CID 120839818

IUPAC5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(COc2ccccc2-c2noc(C3CC34CCNC4)n2)cc1
InChIInChI=1S/C21H21N3O2.ClH/c1-2-6-15(7-3-1)13-25-18-9-5-4-8-16(18)19-23-20(26-24-19)17-12-21(17)10-11-22-14-21;/h1-9,17,22H,10-14H2;1H
InChIKeyKCMSGFSYEOYSQH-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.20
Rot. Bonds5

About 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride

5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120839818) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120839818
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(COc2ccccc2-c2noc(C3CC34CCNC4)n2)cc1
InChIInChI=1S/C21H21N3O2.ClH/c1-2-6-15(7-3-1)13-25-18-9-5-4-8-16(18)19-23-20(26-24-19)17-12-21(17)10-11-22-14-21;/h1-9,17,22H,10-14H2;1H
InChIKeyKCMSGFSYEOYSQH-UHFFFAOYSA-N
XLogP4.20
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride (CID 120839818) is 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(COc2ccccc2-c2noc(C3CC34CCNC4)n2)cc1.
What is the InChIKey of 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is KCMSGFSYEOYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.ClH/c1-2-6-15(7-3-1)13-25-18-9-5-4-8-16(18)19-23-20(26-24-19)17-12-21(17)10-11-22-14-21;/h1-9,17,22H,10-14H2;1H.
What are the key properties of 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride?
5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120839818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).