2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H27ClN4O4 — CID 51134162

IUPAC2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C24H27ClN4O4/c25-17-9-7-15(8-10-17)21-26-22(33-27-21)16-4-3-12-28(14-16)20(30)11-13-29-23(31)18-5-1-2-6-19(18)24(29)32/h7-10,16,18-19H,1-6,11-14H2
InChIKeyWIOYWVNZDWWXOX-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.66
Rot. Bonds5

About 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 51134162) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID51134162
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C24H27ClN4O4/c25-17-9-7-15(8-10-17)21-26-22(33-27-21)16-4-3-12-28(14-16)20(30)11-13-29-23(31)18-5-1-2-6-19(18)24(29)32/h7-10,16,18-19H,1-6,11-14H2
InChIKeyWIOYWVNZDWWXOX-UHFFFAOYSA-N
XLogP3.66
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,7aS)-2-[3-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 52522328
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
6-amino-1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7440074
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 52516749
4-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562038
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propanoic acid
CID 119921434
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
4-amino-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 119313771
(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 51134162) is 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WIOYWVNZDWWXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c25-17-9-7-15(8-10-17)21-26-22(33-27-21)16-4-3-12-28(14-16)20(30)11-13-29-23(31)18-5-1-2-6-19(18)24(29)32/h7-10,16,18-19H,1-6,11-14H2.
What are the key properties of 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 470.96 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 51134162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).