dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate

C15H14N2O5 — CID 168569854

IUPACdimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c[nH]c(=O)cc12)C(=O)OC
InChIInChI=1S/C15H14N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-8-16-13(18)6-10(9)11/h3-8,17H,1-2H3,(H,16,18)/b12-7+
InChIKeyHYOSBCGHZYUSIW-KPKJPENVSA-N
MW302.29 g/mol
LogP1.17
Rot. Bonds4

About dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate (PubChem CID 168569854) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
PubChem CID168569854
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namedimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c[nH]c(=O)cc12)C(=O)OC
InChIInChI=1S/C15H14N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-8-16-13(18)6-10(9)11/h3-8,17H,1-2H3,(H,16,18)/b12-7+
InChIKeyHYOSBCGHZYUSIW-KPKJPENVSA-N
XLogP1.17
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
CID 168567940
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one
CID 143637065
dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
CID 168567484
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate (CID 168569854) is dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c[nH]c(=O)cc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate?
The InChIKey is HYOSBCGHZYUSIW-KPKJPENVSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-8-16-13(18)6-10(9)11/h3-8,17H,1-2H3,(H,16,18)/b12-7+.
What are the key properties of dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate has a molecular weight of 302.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168569854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).