ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate

C21H26N4O4 — CID 166753466

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOCC(=O)c1nc(N2CC3CC3C2)ccc1Cn1cnc(C(=O)OCC)c1
InChIInChI=1S/C21H26N4O4/c1-3-28-12-18(26)20-14(8-24-11-17(22-13-24)21(27)29-4-2)5-6-19(23-20)25-9-15-7-16(15)10-25/h5-6,11,13,15-16H,3-4,7-10,12H2,1-2H3
InChIKeyXHSXYGLUUPNYEO-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.18
Rot. Bonds9

About ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 166753466) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID166753466
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOCC(=O)c1nc(N2CC3CC3C2)ccc1Cn1cnc(C(=O)OCC)c1
InChIInChI=1S/C21H26N4O4/c1-3-28-12-18(26)20-14(8-24-11-17(22-13-24)21(27)29-4-2)5-6-19(23-20)25-9-15-7-16(15)10-25/h5-6,11,13,15-16H,3-4,7-10,12H2,1-2H3
InChIKeyXHSXYGLUUPNYEO-UHFFFAOYSA-N
XLogP2.18
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 166753466) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate is CCOCC(=O)c1nc(N2CC3CC3C2)ccc1Cn1cnc(C(=O)OCC)c1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is XHSXYGLUUPNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-28-12-18(26)20-14(8-24-11-17(22-13-24)21(27)29-4-2)5-6-19(23-20)25-9-15-7-16(15)10-25/h5-6,11,13,15-16H,3-4,7-10,12H2,1-2H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 166753466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).