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

C17H19BrN4O2 — CID 156825915

IUPACethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)cn1
InChIInChI=1S/C17H19BrN4O2/c1-2-24-16(23)13-8-21(11-19-13)7-12-3-4-14(20-15(12)18)22-9-17(10-22)5-6-17/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyIMCJGNFJMRHCBH-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 156825915) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID156825915
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Nameethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)cn1
InChIInChI=1S/C17H19BrN4O2/c1-2-24-16(23)13-8-21(11-19-13)7-12-3-4-14(20-15(12)18)22-9-17(10-22)5-6-17/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyIMCJGNFJMRHCBH-UHFFFAOYSA-N
XLogP2.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]imidazole-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]triazole-4-carboxylate
CID 156826700
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826242
1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid
CID 156825839
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156826361
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 166753466
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 160985284
ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate
CID 114203788
1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]imidazole-4-carboxamide
CID 156826403
ethyl 1-[(5-methylpyrazin-2-yl)methyl]imidazole-4-carboxylate
CID 114203722
ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylate
CID 146392266
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
CID 146371954
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825895

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 156825915) is ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2Br)cn1.
What is the InChIKey of ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is IMCJGNFJMRHCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-2-24-16(23)13-8-21(11-19-13)7-12-3-4-14(20-15(12)18)22-9-17(10-22)5-6-17/h3-4,8,11H,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]imidazole-4-carboxylate?
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 391.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]imidazole-4-carboxylate is sourced from PubChem (CID 156825915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).