ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H22N4O2 — CID 57313259

IUPACethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N3CCc4ccccc4C3)c2c1CC
InChIInChI=1S/C20H22N4O2/c1-3-16-17(20(25)26-4-2)12-24-18(16)19(21-13-22-24)23-10-9-14-7-5-6-8-15(14)11-23/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyWHADXHLLRBBLRM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.03
Rot. Bonds4

About ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 57313259) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID57313259
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N3CCc4ccccc4C3)c2c1CC
InChIInChI=1S/C20H22N4O2/c1-3-16-17(20(25)26-4-2)12-24-18(16)19(21-13-22-24)23-10-9-14-7-5-6-8-15(14)11-23/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyWHADXHLLRBBLRM-UHFFFAOYSA-N
XLogP3.03
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518
heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 155678319
ethane;methyl 4-(2,3-dihydroindol-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 142141908
ethyl 4-[(1-benzylindazol-4-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57090642
[5-ethyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]hydrazine
CID 80905373
ethyl 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 142683091
ethyl 6-chloro-8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 142683047
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
CID 66551066
ethyl 8-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 102491621
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]hydrazine
CID 80928300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 57313259) is ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(N3CCc4ccccc4C3)c2c1CC.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is WHADXHLLRBBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-16-17(20(25)26-4-2)12-24-18(16)19(21-13-22-24)23-10-9-14-7-5-6-8-15(14)11-23/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 57313259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).