tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

C36H51FN6O4Si — CID 89456419

IUPACtert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)ccn1
InChIInChI=1S/C36H51FN6O4Si/c1-26-22-27(12-16-38-26)30-23-43(25-46-20-21-48(5,6)7)32(39-30)33(44)40-29-11-8-10-28(37)31(29)41-18-14-36(15-19-41)13-9-17-42(24-36)34(45)47-35(2,3)4/h8,10-12,16,22-23H,9,13-15,17-21,24-25H2,1-7H3,(H,40,44)
InChIKeyOEQFUWSWSMIMJM-UHFFFAOYSA-N
MW678.93 g/mol
LogP7.57
Rot. Bonds9

About tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (PubChem CID 89456419) has the molecular formula C36H51FN6O4Si and a molecular weight of 678.93 g/mol. Its IUPAC name is tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
PubChem CID89456419
Molecular FormulaC36H51FN6O4Si
Molecular Weight678.93 g/mol
Exact Mass678.37
IUPAC Nametert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)ccn1
InChIInChI=1S/C36H51FN6O4Si/c1-26-22-27(12-16-38-26)30-23-43(25-46-20-21-48(5,6)7)32(39-30)33(44)40-29-11-8-10-28(37)31(29)41-18-14-36(15-19-41)13-9-17-42(24-36)34(45)47-35(2,3)4/h8,10-12,16,22-23H,9,13-15,17-21,24-25H2,1-7H3,(H,40,44)
InChIKeyOEQFUWSWSMIMJM-UHFFFAOYSA-N
XLogP7.57
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.93
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The IUPAC name of tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (CID 89456419) is tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The canonical SMILES for tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)ccn1.
What is the InChIKey of tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The InChIKey is OEQFUWSWSMIMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN6O4Si/c1-26-22-27(12-16-38-26)30-23-43(25-46-20-21-48(5,6)7)32(39-30)33(44)40-29-11-8-10-28(37)31(29)41-18-14-36(15-19-41)13-9-17-42(24-36)34(45)47-35(2,3)4/h8,10-12,16,22-23H,9,13-15,17-21,24-25H2,1-7H3,(H,40,44).
What are the key properties of tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate has a molecular weight of 678.93 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is sourced from PubChem (CID 89456419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).