diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

C26H25NO4 — CID 102389539

IUPACdiethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H25NO4/c1-4-30-25(28)18-24(26(29)31-5-2)27-17-16-21-8-6-7-9-22(21)23(27)15-14-20-12-10-19(3)11-13-20/h6-13,16-18,23H,4-5H2,1-3H3/b24-18+
InChIKeyCLNLNVCDAQHHGN-HKOYGPOVSA-N
MW415.49 g/mol
LogP4.38
Rot. Bonds5

About diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 102389539) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID102389539
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namediethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H25NO4/c1-4-30-25(28)18-24(26(29)31-5-2)27-17-16-21-8-6-7-9-22(21)23(27)15-14-20-12-10-19(3)11-13-20/h6-13,16-18,23H,4-5H2,1-3H3/b24-18+
InChIKeyCLNLNVCDAQHHGN-HKOYGPOVSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.38
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'}

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Related Compounds

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
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
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
dimethyl (E)-2-[1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44245284
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851
dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389535

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (CID 102389539) is diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1.
What is the InChIKey of diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is CLNLNVCDAQHHGN-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H25NO4/c1-4-30-25(28)18-24(26(29)31-5-2)27-17-16-21-8-6-7-9-22(21)23(27)15-14-20-12-10-19(3)11-13-20/h6-13,16-18,23H,4-5H2,1-3H3/b24-18+.
What are the key properties of diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 415.49 g/mol, XLogP of 4.38, 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-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 102389539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).