tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate

C18H22N4O2 — CID 86709565

IUPACtert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#Cc2cnc3cccnn23)C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-5-6-14(13-21)8-9-15-12-19-16-7-4-10-20-22(15)16/h4,7,10,12,14H,5-6,11,13H2,1-3H3
InChIKeyYTLLGGXEPCNSIS-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.73
Rot. Bonds

About tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate

tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate (PubChem CID 86709565) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate
PubChem CID86709565
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#Cc2cnc3cccnn23)C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-5-6-14(13-21)8-9-15-12-19-16-7-4-10-20-22(15)16/h4,7,10,12,14H,5-6,11,13H2,1-3H3
InChIKeyYTLLGGXEPCNSIS-UHFFFAOYSA-N
XLogP2.73
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 67536639
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CID 139481930
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 122257425
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
tert-butyl 3-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 142415431
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate (CID 86709565) is tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C#Cc2cnc3cccnn23)C1.
What is the InChIKey of tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate?
The InChIKey is YTLLGGXEPCNSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-5-6-14(13-21)8-9-15-12-19-16-7-4-10-20-22(15)16/h4,7,10,12,14H,5-6,11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate?
tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 86709565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).