3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide

C21H25N3O5 — CID 25162311

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C21H25N3O5/c1-23(13-18(25)22-14-6-5-7-15(12-14)29-2)19(26)10-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-7,12,16-17H,8-11,13H2,1-2H3,(H,22,25)
InChIKeyCSBDXUXUEXNBBO-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.43
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 25162311) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID25162311
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C21H25N3O5/c1-23(13-18(25)22-14-6-5-7-15(12-14)29-2)19(26)10-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-7,12,16-17H,8-11,13H2,1-2H3,(H,22,25)
InChIKeyCSBDXUXUEXNBBO-UHFFFAOYSA-N
XLogP1.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.43
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'}

Analyze 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide (CID 25162311) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide is COc1cccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is CSBDXUXUEXNBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-23(13-18(25)22-14-6-5-7-15(12-14)29-2)19(26)10-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-7,12,16-17H,8-11,13H2,1-2H3,(H,22,25).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 399.45 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 25162311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).