methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

C32H32F3N5O8S — CID 54766384

IUPACmethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H31N5O6S.C2HF3O2/c1-38-25-9-8-21(16-31-25)26(32-22-12-15-42-27(22)30(37)39-2)29(36)40-23-17-35(13-10-19(23)11-14-35)18-24-33-28(41-34-24)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,12,15-16,19,23,26H,10-11,13-14,17-18H2,1-2H3;(H,6,7)/t19?,23-,26?,35?;/m0./s1
InChIKeyPCYPRANQQIVAQT-CHSJJUCDSA-N
MW703.70 g/mol
LogP3.79
Rot. Bonds10

About methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 54766384) has the molecular formula C32H32F3N5O8S and a molecular weight of 703.70 g/mol. Its IUPAC name is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID54766384
Molecular FormulaC32H32F3N5O8S
Molecular Weight703.70 g/mol
Exact Mass703.19
IUPAC Namemethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H31N5O6S.C2HF3O2/c1-38-25-9-8-21(16-31-25)26(32-22-12-15-42-27(22)30(37)39-2)29(36)40-23-17-35(13-10-19(23)11-14-35)18-24-33-28(41-34-24)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,12,15-16,19,23,26H,10-11,13-14,17-18H2,1-2H3;(H,6,7)/t19?,23-,26?,35?;/m0./s1
InChIKeyPCYPRANQQIVAQT-CHSJJUCDSA-N
XLogP3.79
TPSA165.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 54766384) is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is PCYPRANQQIVAQT-CHSJJUCDSA-N. The full InChI is InChI=1S/C30H31N5O6S.C2HF3O2/c1-38-25-9-8-21(16-31-25)26(32-22-12-15-42-27(22)30(37)39-2)29(36)40-23-17-35(13-10-19(23)11-14-35)18-24-33-28(41-34-24)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-9,12,15-16,19,23,26H,10-11,13-14,17-18H2,1-2H3;(H,6,7)/t19?,23-,26?,35?;/m0./s1.
What are the key properties of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 703.70 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 54766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).