4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C22H21N3O6 — CID 58827353

IUPAC4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(Nc2cccc3c2C(=O)N([C@@]2(C)CCC(=O)NC2=O)C3=O)c(OC)c1
InChIInChI=1S/C22H21N3O6/c1-22(10-9-17(26)24-21(22)29)25-19(27)13-5-4-6-15(18(13)20(25)28)23-14-8-7-12(30-2)11-16(14)31-3/h4-8,11,23H,9-10H2,1-3H3,(H,24,26,29)/t22-/m0/s1
InChIKeyXNPDMZOMFKOCLF-QFIPXVFZSA-N
MW423.43 g/mol
LogP2.24
Rot. Bonds5

About 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 58827353) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID58827353
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(Nc2cccc3c2C(=O)N([C@@]2(C)CCC(=O)NC2=O)C3=O)c(OC)c1
InChIInChI=1S/C22H21N3O6/c1-22(10-9-17(26)24-21(22)29)25-19(27)13-5-4-6-15(18(13)20(25)28)23-14-8-7-12(30-2)11-16(14)31-3/h4-8,11,23H,9-10H2,1-3H3,(H,24,26,29)/t22-/m0/s1
InChIKeyXNPDMZOMFKOCLF-QFIPXVFZSA-N
XLogP2.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione with MolForge

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Related Compounds

N-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]benzamide
CID 142663798
methane;N-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 158707870
2-amino-N-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
CID 11530279
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
3-(7-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylpiperidine-2,6-dione
CID 166507159
2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307158
3-(2,4-dimethoxyanilino)-2-formyl-N-methyl-N-(6-methyl-3-oxooxazinan-6-yl)benzamide;ethane
CID 143421275
4-(2,3-dihydro-1H-inden-5-ylamino)-2-[(3S)-2-hydroxy-3-methyl-6-oxopiperidin-3-yl]isoindole-1,3-dione
CID 143421446
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
CID 58307272
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 58827353) is 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is COc1ccc(Nc2cccc3c2C(=O)N([C@@]2(C)CCC(=O)NC2=O)C3=O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is XNPDMZOMFKOCLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-22(10-9-17(26)24-21(22)29)25-19(27)13-5-4-6-15(18(13)20(25)28)23-14-8-7-12(30-2)11-16(14)31-3/h4-8,11,23H,9-10H2,1-3H3,(H,24,26,29)/t22-/m0/s1.
What are the key properties of 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 58827353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).