2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

C15H21ClN4O3 — CID 120864329

IUPAC2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)C4CCCCC4C3=O)n2)CCC1
InChIInChI=1S/C15H20N4O3.ClH/c16-15(6-3-7-15)14-17-11(22-18-14)8-19-12(20)9-4-1-2-5-10(9)13(19)21;/h9-10H,1-8,16H2;1H
InChIKeyXRZUAZKXUONYKW-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.50
Rot. Bonds3

About 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (PubChem CID 120864329) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
PubChem CID120864329
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)C4CCCCC4C3=O)n2)CCC1
InChIInChI=1S/C15H20N4O3.ClH/c16-15(6-3-7-15)14-17-11(22-18-14)8-19-12(20)9-4-1-2-5-10(9)13(19)21;/h9-10H,1-8,16H2;1H
InChIKeyXRZUAZKXUONYKW-UHFFFAOYSA-N
XLogP1.50
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 120853033
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-8-tert-butyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120863381
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120861919
1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
CID 71757439
3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 120855737
1-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61353306
1-[5-(cyclohexyloxymethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854290
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazolidin-2-one;hydrochloride
CID 120862737
1-[5-(2-cyclopentylsulfonylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858876
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120853943
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863268

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (CID 120864329) is 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is Cl.NC1(c2noc(CN3C(=O)C4CCCCC4C3=O)n2)CCC1.
What is the InChIKey of 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is XRZUAZKXUONYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.ClH/c16-15(6-3-7-15)14-17-11(22-18-14)8-19-12(20)9-4-1-2-5-10(9)13(19)21;/h9-10H,1-8,16H2;1H.
What are the key properties of 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 120864329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).