dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate

C21H21N3O5 — CID 168567139

IUPACdimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CN(CCc1ccccn1)C2=O)C(=O)OC
InChIInChI=1S/C21H21N3O5/c1-28-19(25)12-18(21(27)29-2)23-17-8-5-7-15-16(17)13-24(20(15)26)11-9-14-6-3-4-10-22-14/h3-8,10,12,23H,9,11,13H2,1-2H3/b18-12+
InChIKeyREGOJGVFWNXZDR-LDADJPATSA-N
MW395.42 g/mol
LogP1.92
Rot. Bonds7

About dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate

dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate (PubChem CID 168567139) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
PubChem CID168567139
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namedimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CN(CCc1ccccn1)C2=O)C(=O)OC
InChIInChI=1S/C21H21N3O5/c1-28-19(25)12-18(21(27)29-2)23-17-8-5-7-15-16(17)13-24(20(15)26)11-9-14-6-3-4-10-22-14/h3-8,10,12,23H,9,11,13H2,1-2H3/b18-12+
InChIKeyREGOJGVFWNXZDR-LDADJPATSA-N
XLogP1.92
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
CID 168566370
4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one
CID 168640496
1-(2-hydroxyethyl)-3-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]pyrrole-2,5-dione
CID 168557238
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
CID 168567479
dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645330
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]furan-3-carboxamide
CID 56874067
methyl (2R)-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxylate
CID 94335033

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate (CID 168567139) is dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c1CN(CCc1ccccn1)C2=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate?
The InChIKey is REGOJGVFWNXZDR-LDADJPATSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-19(25)12-18(21(27)29-2)23-17-8-5-7-15-16(17)13-24(20(15)26)11-9-14-6-3-4-10-22-14/h3-8,10,12,23H,9,11,13H2,1-2H3/b18-12+.
What are the key properties of dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate has a molecular weight of 395.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate is sourced from PubChem (CID 168567139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).