tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate

C21H27N5O5 — CID 146606458

IUPACtert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3c(=O)n(C4CCC(=O)NC4=O)nc3c2)CC1
InChIInChI=1S/C21H27N5O5/c1-21(2,3)31-20(30)24-9-6-13(7-10-24)14-8-11-25-16(12-14)23-26(19(25)29)15-4-5-17(27)22-18(15)28/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,22,27,28)
InChIKeyZGZREZLBXDLPJS-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 146606458) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID146606458
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3c(=O)n(C4CCC(=O)NC4=O)nc3c2)CC1
InChIInChI=1S/C21H27N5O5/c1-21(2,3)31-20(30)24-9-6-13(7-10-24)14-8-11-25-16(12-14)23-26(19(25)29)15-4-5-17(27)22-18(15)28/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,22,27,28)
InChIKeyZGZREZLBXDLPJS-UHFFFAOYSA-N
XLogP1.59
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate (CID 146606458) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccn3c(=O)n(C4CCC(=O)NC4=O)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is ZGZREZLBXDLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-21(2,3)31-20(30)24-9-6-13(7-10-24)14-8-11-25-16(12-14)23-26(19(25)29)15-4-5-17(27)22-18(15)28/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,22,27,28).
What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146606458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).