3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide

C23H22N2O5 — CID 2185501

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-29-16-10-11-19(20(13-16)30-2)24-21(26)14-6-5-7-15(12-14)25-22(27)17-8-3-4-9-18(17)23(25)28/h3-7,10-13,17-18H,8-9H2,1-2H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyCFTIMIPGEZEXRE-QZTJIDSGSA-N
MW406.44 g/mol
LogP3.41
Rot. Bonds5

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide (PubChem CID 2185501) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
PubChem CID2185501
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-29-16-10-11-19(20(13-16)30-2)24-21(26)14-6-5-7-15(12-14)25-22(27)17-8-3-4-9-18(17)23(25)28/h3-7,10-13,17-18H,8-9H2,1-2H3,(H,24,26)/t17-,18-/m1/s1
InChIKeyCFTIMIPGEZEXRE-QZTJIDSGSA-N
XLogP3.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 21176003
N-(2,4-dimethoxyphenyl)-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98147128
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011
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-methoxyphenyl)benzamide
CID 43859477
N-(2,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4863774
N-(2,4-dimethoxyphenyl)-3-methylbenzamide
CID 710450
N-(2,4-dimethoxyphenyl)-3-hydroxybenzamide
CID 19256865
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide (CID 2185501) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c(OC)c1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The InChIKey is CFTIMIPGEZEXRE-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-16-10-11-19(20(13-16)30-2)24-21(26)14-6-5-7-15(12-14)25-22(27)17-8-3-4-9-18(17)23(25)28/h3-7,10-13,17-18H,8-9H2,1-2H3,(H,24,26)/t17-,18-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 2185501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).