ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate

C17H13N3O3 — CID 11370244

IUPACethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C=O)nc2c3ccccc3c(C#N)c(C)n12
InChIInChI=1S/C17H13N3O3/c1-3-23-17(22)15-14(9-21)19-16-12-7-5-4-6-11(12)13(8-18)10(2)20(15)16/h4-7,9H,3H2,1-2H3
InChIKeySTORGTOTNPWSMC-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.66
Rot. Bonds3

About ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate

ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11370244) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11370244
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Nameethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C=O)nc2c3ccccc3c(C#N)c(C)n12
InChIInChI=1S/C17H13N3O3/c1-3-23-17(22)15-14(9-21)19-16-12-7-5-4-6-11(12)13(8-18)10(2)20(15)16/h4-7,9H,3H2,1-2H3
InChIKeySTORGTOTNPWSMC-UHFFFAOYSA-N
XLogP2.66
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Related Compounds

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CID 134614672
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ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
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ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate
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ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
CID 101025527
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate
CID 69080518
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 2-amino-6-cyano-7-ethoxy-5-phenyl-1,8-naphthyridine-3-carboxylate
CID 15189182

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate (CID 11370244) is ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(C=O)nc2c3ccccc3c(C#N)c(C)n12.
What is the InChIKey of ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is STORGTOTNPWSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-3-23-17(22)15-14(9-21)19-16-12-7-5-4-6-11(12)13(8-18)10(2)20(15)16/h4-7,9H,3H2,1-2H3.
What are the key properties of ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate?
ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11370244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).