methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate

C21H19N3O5 — CID 167906136

IUPACmethyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1C
InChIInChI=1S/C21H19N3O5/c1-11-7-16(22-9-15(11)21(28)29-2)12-3-4-14-13(8-12)10-24(20(14)27)17-5-6-18(25)23-19(17)26/h3-4,7-9,17H,5-6,10H2,1-2H3,(H,23,25,26)
InChIKeyZRAIWRCVKCNAQG-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.60
Rot. Bonds3

About methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate

methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate (PubChem CID 167906136) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
PubChem CID167906136
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Namemethyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1C
InChIInChI=1S/C21H19N3O5/c1-11-7-16(22-9-15(11)21(28)29-2)12-3-4-14-13(8-12)10-24(20(14)27)17-5-6-18(25)23-19(17)26/h3-4,7-9,17H,5-6,10H2,1-2H3,(H,23,25,26)
InChIKeyZRAIWRCVKCNAQG-UHFFFAOYSA-N
XLogP1.60
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,2-oxazol-5-yl]acetate
CID 177241489
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167935400
3-[6-(6-ethoxypyrazin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167854838
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167764254
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-(6-imidazo[1,2-a]pyrazin-6-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 177241125
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
CID 164919984
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate (CID 167906136) is methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1C.
What is the InChIKey of methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is ZRAIWRCVKCNAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-11-7-16(22-9-15(11)21(28)29-2)12-3-4-14-13(8-12)10-24(20(14)27)17-5-6-18(25)23-19(17)26/h3-4,7-9,17H,5-6,10H2,1-2H3,(H,23,25,26).
What are the key properties of methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate?
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 167906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).