dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate

C21H19NO4 — CID 11187169

IUPACdimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C21H19NO4/c1-25-20(23)18(21(24)26-2)19-17-11-7-6-10-16(17)12-13-22(19)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyJIDMEJARKMEYBF-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.23
Rot. Bonds4

About dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate

dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate (PubChem CID 11187169) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
PubChem CID11187169
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namedimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C21H19NO4/c1-25-20(23)18(21(24)26-2)19-17-11-7-6-10-16(17)12-13-22(19)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyJIDMEJARKMEYBF-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-oxo-5,6-diphenyl-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 10860149
Methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate
CID 57390343
Methyl 1-benzyl-2-oxo-4-phenylpyridine-3-carboxylate
CID 57393891
Methyl 1-benzyl-4-(2-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57402610
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 2-[3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
CID 2728256
diethyl 2-[(Z)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedioate
CID 6364789
Bis(ethoxycarbonyl)isoquinoliniomethanide
CID 21854066
Bis(methoxycarbonyl)isoquinoliniomethanide
CID 171384728
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867
Ethyl 2-benzyl-6-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxylate
CID 70704128

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate (CID 11187169) is dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1c2ccccc2C=CN1Cc1ccccc1.
What is the InChIKey of dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate?
The InChIKey is JIDMEJARKMEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-20(23)18(21(24)26-2)19-17-11-7-6-10-16(17)12-13-22(19)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3.
What are the key properties of dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate?
dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate has a molecular weight of 349.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate is sourced from PubChem (CID 11187169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).