ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate

C16H18BrN5O2 — CID 156826700

IUPACethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)nn1
InChIInChI=1S/C16H18BrN5O2/c1-2-24-15(23)12-8-22(20-19-12)7-11-3-4-13(18-14(11)17)21-9-16(10-21)5-6-16/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyCHDZUTVZOWDSIG-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.26
Rot. Bonds5

About ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate

ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156826700) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156826700
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Nameethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)nn1
InChIInChI=1S/C16H18BrN5O2/c1-2-24-15(23)12-8-22(20-19-12)7-11-3-4-13(18-14(11)17)21-9-16(10-21)5-6-16/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyCHDZUTVZOWDSIG-UHFFFAOYSA-N
XLogP2.26
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825915
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
CID 158718268
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylic acid
CID 146392240
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
CID 146371954
ethyl 1-([1,2,4]triazolo[1,5-a]pyridin-2-ylmethyl)triazole-4-carboxylate
CID 139487972
1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide
CID 156826208
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 156826459
1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid
CID 143930443

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate (CID 156826700) is ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)nn1.
What is the InChIKey of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is CHDZUTVZOWDSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-2-24-15(23)12-8-22(20-19-12)7-11-3-4-13(18-14(11)17)21-9-16(10-21)5-6-16/h3-4,8H,2,5-7,9-10H2,1H3.
What are the key properties of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 392.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156826700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).