methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

C27H40N6O3Si — CID 167450482

IUPACmethyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)nn1COCC[Si](C)(C)C
InChIInChI=1S/C27H40N6O3Si/c1-6-20-17-21(30-32(20)19-36-15-16-37(3,4)5)22-18-28-24-8-7-23(31-33(22)24)29-27-12-9-26(10-13-27,11-14-27)25(34)35-2/h7-8,17-18H,6,9-16,19H2,1-5H3,(H,29,31)
InChIKeyCGXGCIRDIIEZOA-UHFFFAOYSA-N
MW524.74 g/mol
LogP5.15
Rot. Bonds10

About methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450482) has the molecular formula C27H40N6O3Si and a molecular weight of 524.74 g/mol. Its IUPAC name is methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450482
Molecular FormulaC27H40N6O3Si
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Namemethyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)nn1COCC[Si](C)(C)C
InChIInChI=1S/C27H40N6O3Si/c1-6-20-17-21(30-32(20)19-36-15-16-37(3,4)5)22-18-28-24-8-7-23(31-33(22)24)29-27-12-9-26(10-13-27,11-14-27)25(34)35-2/h7-8,17-18H,6,9-16,19H2,1-5H3,(H,29,31)
InChIKeyCGXGCIRDIIEZOA-UHFFFAOYSA-N
XLogP5.15
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450482) is methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is CCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)nn1COCC[Si](C)(C)C.
What is the InChIKey of methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is CGXGCIRDIIEZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3Si/c1-6-20-17-21(30-32(20)19-36-15-16-37(3,4)5)22-18-28-24-8-7-23(31-33(22)24)29-27-12-9-26(10-13-27,11-14-27)25(34)35-2/h7-8,17-18H,6,9-16,19H2,1-5H3,(H,29,31).
What are the key properties of methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 524.74 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[5-ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).