[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate

C28H39F3N4O6SSi — CID 123539389

IUPAC[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCc1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H39F3N4O6SSi/c1-27(2,3)40-26(36)32-12-8-7-9-25-34-18-24(35(25)19-39-13-14-43(4,5)6)21-15-20-10-11-22(16-23(20)33-17-21)41-42(37,38)28(29,30)31/h10-11,15-18H,7-9,12-14,19H2,1-6H3,(H,32,36)
InChIKeyJROPZCDJOLDRQY-UHFFFAOYSA-N
MW644.79 g/mol
LogP6.49
Rot. Bonds13

About [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate

[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate (PubChem CID 123539389) has the molecular formula C28H39F3N4O6SSi and a molecular weight of 644.79 g/mol. Its IUPAC name is [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate
PubChem CID123539389
Molecular FormulaC28H39F3N4O6SSi
Molecular Weight644.79 g/mol
Exact Mass644.23
IUPAC Name[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCc1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H39F3N4O6SSi/c1-27(2,3)40-26(36)32-12-8-7-9-25-34-18-24(35(25)19-39-13-14-43(4,5)6)21-15-20-10-11-22(16-23(20)33-17-21)41-42(37,38)28(29,30)31/h10-11,15-18H,7-9,12-14,19H2,1-6H3,(H,32,36)
InChIKeyJROPZCDJOLDRQY-UHFFFAOYSA-N
XLogP6.49
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 56.49
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462141
[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate
CID 58257342
[3-[4-[2-[1-[2-(Methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate
CID 76748031
4-[3-(4-{1-[(tert-butoxycarbonyl)amino]cyclobutyl}phenyl)-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-2-yl]phenyl trifluoromethane sulfonate
CID 86664676
(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 87178044
[1-[8-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-2-yl]benzimidazol-5-yl] trifluoromethanesulfonate
CID 87889145
tert-butyl (2S)-2-[5-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 88171294
methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate
CID 123334944
[4-[7,8-Bis(ethenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaen-4-yl]phenyl] trifluoromethanesulfonate
CID 144376509
[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]quinolin-2-yl] trifluoromethanesulfonate
CID 144389221
(3,5-Difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
CID 174341859
tert-butyl 3-{[1-(2-methylpropyl)-2-propyl-1H-imidazo[4,5-c]quinolin-7-yl]oxy}propylcarbamate
CID 68969654

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate (CID 123539389) is [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NCCCCc1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C.
What is the InChIKey of [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is JROPZCDJOLDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O6SSi/c1-27(2,3)40-26(36)32-12-8-7-9-25-34-18-24(35(25)19-39-13-14-43(4,5)6)21-15-20-10-11-22(16-23(20)33-17-21)41-42(37,38)28(29,30)31/h10-11,15-18H,7-9,12-14,19H2,1-6H3,(H,32,36).
What are the key properties of [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate?
[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 644.79 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 123539389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).