3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

C20H21ClN4O4 — CID 51652302

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h5-8,14-15H,1-4,9-11H2,(H,22,26)/t14-,15-/m1/s1
InChIKeyKBCUHMDSKDUXPS-HUUCEWRRSA-N
MW416.87 g/mol
LogP2.57
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 51652302) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID51652302
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h5-8,14-15H,1-4,9-11H2,(H,22,26)/t14-,15-/m1/s1
InChIKeyKBCUHMDSKDUXPS-HUUCEWRRSA-N
XLogP2.57
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-cyclohexylacetamide
CID 2989974
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 8835515
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 98365302
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
(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
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577038
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577036
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-ylpropanamide
CID 56791234
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110323125
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 51652302) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is KBCUHMDSKDUXPS-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h5-8,14-15H,1-4,9-11H2,(H,22,26)/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 416.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 51652302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).