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

C23H28N4O5 — CID 51652307

IUPAC4-[(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
SMILESCOc1ccc(-c2noc(CN(C)C(=O)CCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C23H28N4O5/c1-26(14-19-24-21(25-32-19)15-9-11-16(31-2)12-10-15)20(28)8-5-13-27-22(29)17-6-3-4-7-18(17)23(27)30/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeySRECDMCLFAYYPY-QZTJIDSGSA-N
MW440.50 g/mol
LogP2.66
Rot. Bonds8

About 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

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 (PubChem CID 51652307) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID51652307
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[(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
SMILESCOc1ccc(-c2noc(CN(C)C(=O)CCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C23H28N4O5/c1-26(14-19-24-21(25-32-19)15-9-11-16(31-2)12-10-15)20(28)8-5-13-27-22(29)17-6-3-4-7-18(17)23(27)30/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeySRECDMCLFAYYPY-QZTJIDSGSA-N
XLogP2.66
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 135098669
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
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
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
N-cyclohexyl-4-(1,3-dioxoisoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 6625539
3-(2,6-dichlorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604609
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanecarboxamide
CID 6464149
N-[(4-methoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 43930943
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
3-cyclopentyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 8875322
3-(azocan-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 46982575
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2noc(CN(C)C(=O)CCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is SRECDMCLFAYYPY-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-26(14-19-24-21(25-32-19)15-9-11-16(31-2)12-10-15)20(28)8-5-13-27-22(29)17-6-3-4-7-18(17)23(27)30/h9-12,17-18H,3-8,13-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 51652307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).