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

C22H24N4O5 — CID 98365302

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C22H24N4O5/c1-30-15-10-8-14(9-11-15)20-24-19(31-25-20)13-23-18(27)7-4-12-26-21(28)16-5-2-3-6-17(16)22(26)29/h2-3,8-11,16-17H,4-7,12-13H2,1H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyYQDZWTSYVARKAZ-IAGOWNOFSA-N
MW424.46 g/mol
LogP2.09
Rot. Bonds8

About 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

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 (PubChem CID 98365302) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
PubChem CID98365302
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCOc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C22H24N4O5/c1-30-15-10-8-14(9-11-15)20-24-19(31-25-20)13-23-18(27)7-4-12-26-21(28)16-5-2-3-6-17(16)22(26)29/h2-3,8-11,16-17H,4-7,12-13H2,1H3,(H,23,27)/t16-,17-/m1/s1
InChIKeyYQDZWTSYVARKAZ-IAGOWNOFSA-N
XLogP2.09
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbutanamide
CID 51652307
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
(3aS,7aS)-2-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8835555
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8798123
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylpyrazol-3-yl)methyl]butanamide
CID 31974397
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
CID 110417037
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 8817195
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethoxyphenyl)butanamide
CID 8835295
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxobutanamide
CID 110610667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is YQDZWTSYVARKAZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-30-15-10-8-14(9-11-15)20-24-19(31-25-20)13-23-18(27)7-4-12-26-21(28)16-5-2-3-6-17(16)22(26)29/h2-3,8-11,16-17H,4-7,12-13H2,1H3,(H,23,27)/t16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98365302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).