pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C21H21N3O4 — CID 122452326

IUPACpyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccn1
InChIInChI=1S/C21H21N3O4/c1-13-16(20(26)28-12-15-7-5-6-10-22-15)17-14(8-9-21(2,3)27)11-24(4)19(25)18(17)23-13/h5-7,10-11,23,27H,12H2,1-4H3
InChIKeyAJJOEXOTNASJST-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.05
Rot. Bonds3

About pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452326) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452326
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namepyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccn1
InChIInChI=1S/C21H21N3O4/c1-13-16(20(26)28-12-15-7-5-6-10-22-15)17-14(8-9-21(2,3)27)11-24(4)19(25)18(17)23-13/h5-7,10-11,23,27H,12H2,1-4H3
InChIKeyAJJOEXOTNASJST-UHFFFAOYSA-N
XLogP2.05
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2390784
ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
ethyl 3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrrole-2-carboxylate
CID 3240286
ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3241957
ethyl 1,3,5-trimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3242268
US10202378, Example 208
CID 122442862
US10202378, Example 91a
CID 122442869
US10202378, Example 100
CID 122452199
US10202378, Example 93a
CID 122452234
US10202378, Example 166
CID 122452272
US10202378, Example 59
CID 122452312

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452326) is pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is AJJOEXOTNASJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-16(20(26)28-12-15-7-5-6-10-22-15)17-14(8-9-21(2,3)27)11-24(4)19(25)18(17)23-13/h5-7,10-11,23,27H,12H2,1-4H3.
What are the key properties of pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).