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 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 860187
Methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
methyl 3-[(1R)-1-pyridin-3-ylethyl]imidazole-4-carboxylate
CID 24828446
Methyl 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylate
CID 2764064
Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 7141939
Ethyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 15152339
Ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 22031055
ethyl 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxylate
CID 42647388
Ethyl 6-bromo-2-methylimidazo[1,2-A]pyridine-3-carboxylate
CID 12872594
Ethyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 19701375
Ethyl 7-bromoimidazo(1,2-a)pyridine-2-carboxylate
CID 51063904
Methyl 6-bromoimidazo(1,2-a)pyridine-3-carboxylate
CID 76849597

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).