diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate

C25H23NO4 — CID 102389538

IUPACdiethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-29-24(27)18-23(25(28)30-4-2)26-17-16-20-12-8-9-13-21(20)22(26)15-14-19-10-6-5-7-11-19/h5-13,16-18,22H,3-4H2,1-2H3/b23-18+
InChIKeyWMLMWJGVRHTPMP-PTGBLXJZSA-N
MW401.46 g/mol
LogP4.08
Rot. Bonds5

About diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate

diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 102389538) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID102389538
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namediethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-29-24(27)18-23(25(28)30-4-2)26-17-16-20-12-8-9-13-21(20)22(26)15-14-19-10-6-5-7-11-19/h5-13,16-18,22H,3-4H2,1-2H3/b23-18+
InChIKeyWMLMWJGVRHTPMP-PTGBLXJZSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1,2-dihydroisoquinoline-3-carboxylate
CID 13268289
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 134845931
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
CID 67690425
methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
CID 144754894
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
Dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
CID 11187169
dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 25058489
dimethyl (E)-2-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244179
dimethyl (E)-2-[1-(3-bromoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244180

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 102389538) is diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccccc1.
What is the InChIKey of diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is WMLMWJGVRHTPMP-PTGBLXJZSA-N. The full InChI is InChI=1S/C25H23NO4/c1-3-29-24(27)18-23(25(28)30-4-2)26-17-16-20-12-8-9-13-21(20)22(26)15-14-19-10-6-5-7-11-19/h5-13,16-18,22H,3-4H2,1-2H3/b23-18+.
What are the key properties of diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 401.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 102389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).