potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride

C17H26ClKN2O — CID 163940871

IUPACpotassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride
SMILESC.C#CC1[C@H]2CN(C(C)=O)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+]
InChIInChI=1S/C9H11NO.C7H9N.CH4.ClH.K.H/c1-3-7-8-4-10(6(2)11)5-9(7)8;1-2-5-6-3-8-4-7(5)6;;;;/h1,7-9H,4-5H2,2H3;1,5-8H,3-4H2;1H4;1H;;/q;;;;+1;-1/t7?,8-,9+;5?,6-,7+;;;;
InChIKeyUWNKBXIFGLKUMA-OOXDYRCOSA-N
MW348.96 g/mol
LogP-1.40
Rot. Bonds

About potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride

potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride (PubChem CID 163940871) has the molecular formula C17H26ClKN2O and a molecular weight of 348.96 g/mol. Its IUPAC name is potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride.

Molecular Properties

Compound Namepotassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride
PubChem CID163940871
Molecular FormulaC17H26ClKN2O
Molecular Weight348.96 g/mol
Exact Mass348.14
IUPAC Namepotassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride
SMILESC.C#CC1[C@H]2CN(C(C)=O)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+]
InChIInChI=1S/C9H11NO.C7H9N.CH4.ClH.K.H/c1-3-7-8-4-10(6(2)11)5-9(7)8;1-2-5-6-3-8-4-7(5)6;;;;/h1,7-9H,4-5H2,2H3;1,5-8H,3-4H2;1H4;1H;;/q;;;;+1;-1/t7?,8-,9+;5?,6-,7+;;;;
InChIKeyUWNKBXIFGLKUMA-OOXDYRCOSA-N
XLogP-1.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.96
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride with MolForge

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Related Compounds

potassium;tert-butyl (1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;hydride;hydrochloride
CID 163755199

Frequently Asked Questions

What is the IUPAC name of potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride?
The IUPAC name of potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride (CID 163940871) is potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride.
What is the SMILES notation for potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride?
The canonical SMILES for potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride is C.C#CC1[C@H]2CN(C(C)=O)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+].
What is the InChIKey of potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride?
The InChIKey is UWNKBXIFGLKUMA-OOXDYRCOSA-N. The full InChI is InChI=1S/C9H11NO.C7H9N.CH4.ClH.K.H/c1-3-7-8-4-10(6(2)11)5-9(7)8;1-2-5-6-3-8-4-7(5)6;;;;/h1,7-9H,4-5H2,2H3;1,5-8H,3-4H2;1H4;1H;;/q;;;;+1;-1/t7?,8-,9+;5?,6-,7+;;;;.
What are the key properties of potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride?
potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride has a molecular weight of 348.96 g/mol, XLogP of -1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride is sourced from PubChem (CID 163940871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).