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

C20H26N2O3 — CID 98457853

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide
SMILESCc1cccc(N(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
InChIInChI=1S/C20H26N2O3/c1-13-7-6-10-17(14(13)2)21(3)18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeySQWJFMYNSCHKQI-HOTGVXAUSA-N
MW342.44 g/mol
LogP2.83
Rot. Bonds4

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

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide (PubChem CID 98457853) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide
PubChem CID98457853
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide
SMILESCc1cccc(N(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
InChIInChI=1S/C20H26N2O3/c1-13-7-6-10-17(14(13)2)21(3)18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeySQWJFMYNSCHKQI-HOTGVXAUSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide (CID 98457853) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide is Cc1cccc(N(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide?
The InChIKey is SQWJFMYNSCHKQI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-7-6-10-17(14(13)2)21(3)18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide has a molecular weight of 342.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide is sourced from PubChem (CID 98457853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).