5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C16H20N4O4 — CID 70883038

IUPAC5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(C)n2nc(N3CCCCC3)ncc12
InChIInChI=1S/C16H20N4O4/c1-3-24-15(23)13-11-9-17-16(19-7-5-4-6-8-19)18-20(11)10(2)12(13)14(21)22/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyHCZAXVIODLPVHQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.90
Rot. Bonds4

About 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 70883038) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID70883038
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(C)n2nc(N3CCCCC3)ncc12
InChIInChI=1S/C16H20N4O4/c1-3-24-15(23)13-11-9-17-16(19-7-5-4-6-8-19)18-20(11)10(2)12(13)14(21)22/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyHCZAXVIODLPVHQ-UHFFFAOYSA-N
XLogP1.90
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid with MolForge

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Related Compounds

6,7-dimethyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbaldehyde
CID 88588334
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 170718101
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 132597856
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
ethyl 2-methyl-3-piperidin-1-yl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate;2-methyl-3-piperidin-1-yl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid
CID 163488591
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 70883038) is 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is CCOC(=O)c1c(C(=O)O)c(C)n2nc(N3CCCCC3)ncc12.
What is the InChIKey of 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is HCZAXVIODLPVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-24-15(23)13-11-9-17-16(19-7-5-4-6-8-19)18-20(11)10(2)12(13)14(21)22/h9H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 70883038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).