tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane

C31H36N4O2 — CID 159830289

IUPACtert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1C#CC12CNCC1C2
InChIInChI=1S/C18H22N2O2.C13H14N2/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-10-3-2-6-15-12(10)4-5-13-7-11(13)8-14-9-13/h5-6,9,14H,10-12H2,1-4H3;2-3,6,11,14H,7-9H2,1H3
InChIKeyNNJJTGZEMVQLAD-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.35
Rot. Bonds

About tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane

tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 159830289) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nametert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
PubChem CID159830289
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Nametert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1C#CC12CNCC1C2
InChIInChI=1S/C18H22N2O2.C13H14N2/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-10-3-2-6-15-12(10)4-5-13-7-11(13)8-14-9-13/h5-6,9,14H,10-12H2,1-4H3;2-3,6,11,14H,7-9H2,1H3
InChIKeyNNJJTGZEMVQLAD-UHFFFAOYSA-N
XLogP4.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane (CID 159830289) is tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane is Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1C#CC12CNCC1C2.
What is the InChIKey of tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is NNJJTGZEMVQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C13H14N2/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-10-3-2-6-15-12(10)4-5-13-7-11(13)8-14-9-13/h5-6,9,14H,10-12H2,1-4H3;2-3,6,11,14H,7-9H2,1H3.
What are the key properties of tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?
tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 496.66 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 159830289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).