dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate

C15H16N2O5 — CID 168567484

IUPACdimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CNC(=O)C2)C(=O)OC
InChIInChI=1S/C15H16N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-6-13(18)16-8-10(9)11/h3-5,7,17H,6,8H2,1-2H3,(H,16,18)/b12-7+
InChIKeyZQUZECORMMBDBY-KPKJPENVSA-N
MW304.30 g/mol
LogP0.50
Rot. Bonds4

About dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate

dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate (PubChem CID 168567484) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
PubChem CID168567484
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namedimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CNC(=O)C2)C(=O)OC
InChIInChI=1S/C15H16N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-6-13(18)16-8-10(9)11/h3-5,7,17H,6,8H2,1-2H3,(H,16,18)/b12-7+
InChIKeyZQUZECORMMBDBY-KPKJPENVSA-N
XLogP0.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate (CID 168567484) is dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c1CNC(=O)C2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate?
The InChIKey is ZQUZECORMMBDBY-KPKJPENVSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-21-14(19)7-12(15(20)22-2)17-11-5-3-4-9-6-13(18)16-8-10(9)11/h3-5,7,17H,6,8H2,1-2H3,(H,16,18)/b12-7+.
What are the key properties of dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate has a molecular weight of 304.30 g/mol, XLogP of 0.50, 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-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).