4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide

C23H24N2O3 — CID 51580621

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1C
InChIInChI=1S/C23H24N2O3/c1-14-7-10-17(13-15(14)2)24-21(26)16-8-11-18(12-9-16)25-22(27)19-5-3-4-6-20(19)23(25)28/h7-13,19-20H,3-6H2,1-2H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyNKVXOFHTVOFMGL-WOJBJXKFSA-N
MW376.46 g/mol
LogP4.24
Rot. Bonds3

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 51580621) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID51580621
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1C
InChIInChI=1S/C23H24N2O3/c1-14-7-10-17(13-15(14)2)24-21(26)16-8-11-18(12-9-16)25-22(27)19-5-3-4-6-20(19)23(25)28/h7-13,19-20H,3-6H2,1-2H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyNKVXOFHTVOFMGL-WOJBJXKFSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 11947267
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate
CID 7549718
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140
3,4-dimethyl-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 17102832
N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 4594396

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-dimethylphenyl)benzamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide (CID 51580621) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1C.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is NKVXOFHTVOFMGL-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-7-10-17(13-15(14)2)24-21(26)16-8-11-18(12-9-16)25-22(27)19-5-3-4-6-20(19)23(25)28/h7-13,19-20H,3-6H2,1-2H3,(H,24,26)/t19-,20-/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-dimethylphenyl)benzamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 376.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-dimethylphenyl)benzamide is sourced from PubChem (CID 51580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).