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

C22H29N3O4 — CID 8501081

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29N3O4/c1-14-7-6-8-15(2)20(14)23-18(26)13-24(3)19(27)11-12-25-21(28)16-9-4-5-10-17(16)22(25)29/h6-8,16-17H,4-5,9-13H2,1-3H3,(H,23,26)/t16-,17+
InChIKeyZETFLDAKLBQBIQ-CALCHBBNSA-N
MW399.49 g/mol
LogP2.27
Rot. Bonds6

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 8501081) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID8501081
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29N3O4/c1-14-7-6-8-15(2)20(14)23-18(26)13-24(3)19(27)11-12-25-21(28)16-9-4-5-10-17(16)22(25)29/h6-8,16-17H,4-5,9-13H2,1-3H3,(H,23,26)/t16-,17+
InChIKeyZETFLDAKLBQBIQ-CALCHBBNSA-N
XLogP2.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide (CID 8501081) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is ZETFLDAKLBQBIQ-CALCHBBNSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-7-6-8-15(2)20(14)23-18(26)13-24(3)19(27)11-12-25-21(28)16-9-4-5-10-17(16)22(25)29/h6-8,16-17H,4-5,9-13H2,1-3H3,(H,23,26)/t16-,17+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 399.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 8501081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).