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

C24H26N2O3 — CID 11947267

IUPAC3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)c2)cc1C
InChIInChI=1S/C24H26N2O3/c1-14-7-10-20-21(11-14)24(29)26(23(20)28)19-6-4-5-17(13-19)22(27)25-18-9-8-15(2)16(3)12-18/h4-6,8-9,12-14,20-21H,7,10-11H2,1-3H3,(H,25,27)/t14-,20-,21-/m0/s1
InChIKeyGPDBHWXBAKAXRM-WVFSVQOHSA-N
MW390.48 g/mol
LogP4.48
Rot. Bonds3

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

3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 11947267) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID11947267
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)c2)cc1C
InChIInChI=1S/C24H26N2O3/c1-14-7-10-20-21(11-14)24(29)26(23(20)28)19-6-4-5-17(13-19)22(27)25-18-9-8-15(2)16(3)12-18/h4-6,8-9,12-14,20-21H,7,10-11H2,1-3H3,(H,25,27)/t14-,20-,21-/m0/s1
InChIKeyGPDBHWXBAKAXRM-WVFSVQOHSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2932824
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
CID 11902574
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-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947227
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 51580621
N-(3,4-dimethylphenyl)-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347946
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 11947274

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 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) is 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)c2)cc1C.
What is the InChIKey of 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is GPDBHWXBAKAXRM-WVFSVQOHSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-14-7-10-20-21(11-14)24(29)26(23(20)28)19-6-4-5-17(13-19)22(27)25-18-9-8-15(2)16(3)12-18/h4-6,8-9,12-14,20-21H,7,10-11H2,1-3H3,(H,25,27)/t14-,20-,21-/m0/s1.
What are the key properties of 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide?
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 390.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 11947267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).