dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

C27H27NO4 — CID 25058489

IUPACdimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)21-13-10-19(11-14-21)12-15-23-22-9-7-6-8-20(22)16-17-28(23)24(26(30)32-5)18-25(29)31-4/h6-11,13-14,16-18,23H,1-5H3/b24-18+
InChIKeyLTNLUWICFVIWGF-HKOYGPOVSA-N
MW429.52 g/mol
LogP4.59
Rot. Bonds3

About dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 25058489) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID25058489
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namedimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)21-13-10-19(11-14-21)12-15-23-22-9-7-6-8-20(22)16-17-28(23)24(26(30)32-5)18-25(29)31-4/h6-11,13-14,16-18,23H,1-5H3/b24-18+
InChIKeyLTNLUWICFVIWGF-HKOYGPOVSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.59
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
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
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-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
dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389535
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538
diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389539

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (CID 25058489) is dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is LTNLUWICFVIWGF-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2,3)21-13-10-19(11-14-21)12-15-23-22-9-7-6-8-20(22)16-17-28(23)24(26(30)32-5)18-25(29)31-4/h6-11,13-14,16-18,23H,1-5H3/b24-18+.
What are the key properties of dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 429.52 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 25058489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).