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

C24H24N2O3 — CID 1217357

IUPAC4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c1-14-7-12-19-20(13-14)24(29)26(23(19)28)18-10-8-17(9-11-18)22(27)25-21-15(2)5-4-6-16(21)3/h4-11,19-20H,12-13H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyMXNKKZUOBSVKRA-WOJBJXKFSA-N
MW388.47 g/mol
LogP4.40
Rot. Bonds3

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

4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide (PubChem CID 1217357) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
PubChem CID1217357
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c1-14-7-12-19-20(13-14)24(29)26(23(19)28)18-10-8-17(9-11-18)22(27)25-21-15(2)5-4-6-16(21)3/h4-11,19-20H,12-13H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyMXNKKZUOBSVKRA-WOJBJXKFSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1377657
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide?
The IUPAC name of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide (CID 1217357) is 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide is CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide?
The InChIKey is MXNKKZUOBSVKRA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-14-7-12-19-20(13-14)24(29)26(23(19)28)18-10-8-17(9-11-18)22(27)25-21-15(2)5-4-6-16(21)3/h4-11,19-20H,12-13H2,1-3H3,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide?
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 1217357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).