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

C24H24N2O5 — CID 11947048

IUPAC2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H](C)C=CC[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C24H24N2O5/c1-14-7-6-9-17-21(14)24(29)26(23(17)28)19-10-5-4-8-16(19)22(27)25-18-12-11-15(30-2)13-20(18)31-3/h4-8,10-14,17,21H,9H2,1-3H3,(H,25,27)/t14-,17+,21-/m1/s1
InChIKeyVFKPHGQWVVSAGU-DAESXHAQSA-N
MW420.47 g/mol
LogP3.66
Rot. Bonds5

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

2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide (PubChem CID 11947048) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
PubChem CID11947048
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H](C)C=CC[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C24H24N2O5/c1-14-7-6-9-17-21(14)24(29)26(23(17)28)19-10-5-4-8-16(19)22(27)25-18-12-11-15(30-2)13-20(18)31-3/h4-8,10-14,17,21H,9H2,1-3H3,(H,25,27)/t14-,17+,21-/m1/s1
InChIKeyVFKPHGQWVVSAGU-DAESXHAQSA-N
XLogP3.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.66
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

2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 11947096
4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 11947039
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
2-amino-N-(2,4-dimethoxyphenyl)benzamide
CID 902679
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 98148894
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
CID 21176028
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758
N-(2,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 18104674
(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98353824
[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645593

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The IUPAC name of 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide (CID 11947048) is 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H](C)C=CC[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
The InChIKey is VFKPHGQWVVSAGU-DAESXHAQSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14-7-6-9-17-21(14)24(29)26(23(17)28)19-10-5-4-8-16(19)22(27)25-18-12-11-15(30-2)13-20(18)31-3/h4-8,10-14,17,21H,9H2,1-3H3,(H,25,27)/t14-,17+,21-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide?
2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 11947048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).