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

C29H30F3N3O8S2 — CID 87278781

IUPACmethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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(CC(=O)c3cccs3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N3O6S2.C2HF3O2/c1-34-23-6-5-18(14-28-23)24(29-19-9-13-38-25(19)27(33)35-2)26(32)36-21-16-30(10-7-17(21)8-11-30)15-20(31)22-4-3-12-37-22;3-2(4,5)1(6)7/h3-6,9,12-14,17,21,24H,7-8,10-11,15-16H2,1-2H3;(H,6,7)/t17?,21-,24?,30?;/m0./s1
InChIKeyKBFNKEQVIBTLAS-UUUPPLOKSA-N
MW669.70 g/mol
LogP3.49
Rot. Bonds10

About methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 87278781) has the molecular formula C29H30F3N3O8S2 and a molecular weight of 669.70 g/mol. Its IUPAC name is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID87278781
Molecular FormulaC29H30F3N3O8S2
Molecular Weight669.70 g/mol
Exact Mass669.14
IUPAC Namemethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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(CC(=O)c3cccs3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N3O6S2.C2HF3O2/c1-34-23-6-5-18(14-28-23)24(29-19-9-13-38-25(19)27(33)35-2)26(32)36-21-16-30(10-7-17(21)8-11-30)15-20(31)22-4-3-12-37-22;3-2(4,5)1(6)7/h3-6,9,12-14,17,21,24H,7-8,10-11,15-16H2,1-2H3;(H,6,7)/t17?,21-,24?,30?;/m0./s1
InChIKeyKBFNKEQVIBTLAS-UUUPPLOKSA-N
XLogP3.49
TPSA143.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 87278781) is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-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(CC(=O)c3cccs3)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-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is KBFNKEQVIBTLAS-UUUPPLOKSA-N. The full InChI is InChI=1S/C27H29N3O6S2.C2HF3O2/c1-34-23-6-5-18(14-28-23)24(29-19-9-13-38-25(19)27(33)35-2)26(32)36-21-16-30(10-7-17(21)8-11-30)15-20(31)22-4-3-12-37-22;3-2(4,5)1(6)7/h3-6,9,12-14,17,21,24H,7-8,10-11,15-16H2,1-2H3;(H,6,7)/t17?,21-,24?,30?;/m0./s1.
What are the key properties of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-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-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 669.70 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).