(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane

C12H15N3 — CID 157384473

IUPAC(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane
SMILESC#Cc1cnc([C@@H]2C[C@@H]3[C@H](N2)C3(C)C)[nH]1
InChIInChI=1S/C12H15N3/c1-4-7-6-13-11(14-7)9-5-8-10(15-9)12(8,2)3/h1,6,8-10,15H,5H2,2-3H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyXOYJWDMVBUCSCP-UTLUCORTSA-N
MW201.27 g/mol
LogP1.45
Rot. Bonds1

About (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane

(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane (PubChem CID 157384473) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane
PubChem CID157384473
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane
SMILESC#Cc1cnc([C@@H]2C[C@@H]3[C@H](N2)C3(C)C)[nH]1
InChIInChI=1S/C12H15N3/c1-4-7-6-13-11(14-7)9-5-8-10(15-9)12(8,2)3/h1,6,8-10,15H,5H2,2-3H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyXOYJWDMVBUCSCP-UTLUCORTSA-N
XLogP1.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane (CID 157384473) is (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane is C#Cc1cnc([C@@H]2C[C@@H]3[C@H](N2)C3(C)C)[nH]1.
What is the InChIKey of (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is XOYJWDMVBUCSCP-UTLUCORTSA-N. The full InChI is InChI=1S/C12H15N3/c1-4-7-6-13-11(14-7)9-5-8-10(15-9)12(8,2)3/h1,6,8-10,15H,5H2,2-3H3,(H,13,14)/t8-,9+,10+/m1/s1.
What are the key properties of (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane?
(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 201.27 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157384473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).