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

C17H21N5O3 — CID 156825997

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)nn1
InChIInChI=1S/C17H21N5O3/c1-2-25-17(24)14-9-22(20-19-14)8-11-3-4-16(18-15(11)10-23)21-6-12-5-13(12)7-21/h3-4,9,12-13,23H,2,5-8,10H2,1H3
InChIKeyMSPHSCINJPXQQH-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.85
Rot. Bonds6

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

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156825997) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156825997
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)nn1
InChIInChI=1S/C17H21N5O3/c1-2-25-17(24)14-9-22(20-19-14)8-11-3-4-16(18-15(11)10-23)21-6-12-5-13(12)7-21/h3-4,9,12-13,23H,2,5-8,10H2,1H3
InChIKeyMSPHSCINJPXQQH-UHFFFAOYSA-N
XLogP0.85
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-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-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (CID 156825997) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)nn1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is MSPHSCINJPXQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-25-17(24)14-9-22(20-19-14)8-11-3-4-16(18-15(11)10-23)21-6-12-5-13(12)7-21/h3-4,9,12-13,23H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 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-(hydroxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156825997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).