3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione

C16H19IN4O4 — CID 146173226

IUPAC3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2nc3cc(OCCCCCI)ccn3c2=O)C(=O)N1
InChIInChI=1S/C16H19IN4O4/c17-7-2-1-3-9-25-11-6-8-20-13(10-11)19-21(16(20)24)12-4-5-14(22)18-15(12)23/h6,8,10,12H,1-5,7,9H2,(H,18,22,23)
InChIKeyDOOQCAVGZCJNOB-UHFFFAOYSA-N
MW458.26 g/mol
LogP1.46
Rot. Bonds7

About 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione

3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione (PubChem CID 146173226) has the molecular formula C16H19IN4O4 and a molecular weight of 458.26 g/mol. Its IUPAC name is 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
PubChem CID146173226
Molecular FormulaC16H19IN4O4
Molecular Weight458.26 g/mol
Exact Mass458.05
IUPAC Name3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2nc3cc(OCCCCCI)ccn3c2=O)C(=O)N1
InChIInChI=1S/C16H19IN4O4/c17-7-2-1-3-9-25-11-6-8-20-13(10-11)19-21(16(20)24)12-4-5-14(22)18-15(12)23/h6,8,10,12H,1-5,7,9H2,(H,18,22,23)
InChIKeyDOOQCAVGZCJNOB-UHFFFAOYSA-N
XLogP1.46
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(7-bromo-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 142596935
6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
CID 155600119
3-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674251
methane;6-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;7-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167667996
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyoctanal
CID 170704041
3-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
CID 135273255
2-(2,6-dioxopiperidin-3-yl)-5-[5-(methylamino)pentoxy]isoindole-1,3-dione;hydrochloride
CID 166064297
3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
CID 135273161
5-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]pentanal
CID 134489138
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
5-(2-chloroethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147131
2-(2,6-dioxopiperidin-3-yl)-5-[5-(2-phenylmethoxyethoxy)pentoxy]isoindole-1,3-dione
CID 134492748

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione (CID 146173226) is 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione is O=C1CCC(n2nc3cc(OCCCCCI)ccn3c2=O)C(=O)N1.
What is the InChIKey of 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The InChIKey is DOOQCAVGZCJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN4O4/c17-7-2-1-3-9-25-11-6-8-20-13(10-11)19-21(16(20)24)12-4-5-14(22)18-15(12)23/h6,8,10,12H,1-5,7,9H2,(H,18,22,23).
What are the key properties of 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione has a molecular weight of 458.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-iodopentoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146173226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).