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

C16H23N5O3 — CID 120956806

IUPAC2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1CCNCC1c1noc(CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C16H23N5O3/c1-20-7-6-17-8-12(20)14-18-13(24-19-14)9-21-15(22)10-4-2-3-5-11(10)16(21)23/h10-12,17H,2-9H2,1H3
InChIKeyVOCVTBFBLZTSBK-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.32
Rot. Bonds3

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

2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 120956806) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID120956806
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1CCNCC1c1noc(CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C16H23N5O3/c1-20-7-6-17-8-12(20)14-18-13(24-19-14)9-21-15(22)10-4-2-3-5-11(10)16(21)23/h10-12,17H,2-9H2,1H3
InChIKeyVOCVTBFBLZTSBK-UHFFFAOYSA-N
XLogP0.32
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(4-bromopyrazol-1-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958625
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-sulfonamide
CID 120957246
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 120864329
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693
5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
1-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 120960373
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 120956806) is 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN1CCNCC1c1noc(CN2C(=O)C3CCCCC3C2=O)n1.
What is the InChIKey of 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VOCVTBFBLZTSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-20-7-6-17-8-12(20)14-18-13(24-19-14)9-21-15(22)10-4-2-3-5-11(10)16(21)23/h10-12,17H,2-9H2,1H3.
What are the key properties of 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 333.39 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 120956806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).