4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide

C24H24N2O3 — CID 11947098

IUPAC4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H24N2O3/c1-3-16-8-4-5-10-20(16)25-22(27)17-11-13-18(14-12-17)26-23(28)19-9-6-7-15(2)21(19)24(26)29/h4-8,10-15,19,21H,3,9H2,1-2H3,(H,25,27)/t15-,19+,21-/m0/s1
InChIKeyAGRHIGKAISJCAN-DLVCFXQMSA-N
MW388.47 g/mol
LogP4.20
Rot. Bonds4

About 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide

4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide (PubChem CID 11947098) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
PubChem CID11947098
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H24N2O3/c1-3-16-8-4-5-10-20(16)25-22(27)17-11-13-18(14-12-17)26-23(28)19-9-6-7-15(2)21(19)24(26)29/h4-8,10-15,19,21H,3,9H2,1-2H3,(H,25,27)/t15-,19+,21-/m0/s1
InChIKeyAGRHIGKAISJCAN-DLVCFXQMSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.20
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)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
CID 11947051
4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 11947039
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
N-(2,6-diethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176041
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216954
N-(2-ethylphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 7750845
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide?
The IUPAC name of 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide (CID 11947098) is 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide.
What is the SMILES notation for 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide?
The canonical SMILES for 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide is CCc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide?
The InChIKey is AGRHIGKAISJCAN-DLVCFXQMSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-3-16-8-4-5-10-20(16)25-22(27)17-11-13-18(14-12-17)26-23(28)19-9-6-7-15(2)21(19)24(26)29/h4-8,10-15,19,21H,3,9H2,1-2H3,(H,25,27)/t15-,19+,21-/m0/s1.
What are the key properties of 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide?
4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide is sourced from PubChem (CID 11947098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).