tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H27N5O3 — CID 123839612

IUPACtert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)NC(C)(C)c1cnc2cccnn12
InChIInChI=1S/C20H27N5O3/c1-19(2,3)28-18(27)24-10-12-13(11-24)16(12)17(26)23-20(4,5)14-9-21-15-7-6-8-22-25(14)15/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,26)
InChIKeyXUJLYGVNMUTSAQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123839612) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123839612
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nametert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)NC(C)(C)c1cnc2cccnn12
InChIInChI=1S/C20H27N5O3/c1-19(2,3)28-18(27)24-10-12-13(11-24)16(12)17(26)23-20(4,5)14-9-21-15-7-6-8-22-25(14)15/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,26)
InChIKeyXUJLYGVNMUTSAQ-UHFFFAOYSA-N
XLogP2.19
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123839612) is tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)NC(C)(C)c1cnc2cccnn12.
What is the InChIKey of tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XUJLYGVNMUTSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-19(2,3)28-18(27)24-10-12-13(11-24)16(12)17(26)23-20(4,5)14-9-21-15-7-6-8-22-25(14)15/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-imidazo[1,2-b]pyridazin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123839612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).