bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)

C60H60F6N6O14S2 — CID 140572967

IUPACbis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C28H29N3O5S.2C2HF3O2/c2*1-35-28(34)26-22(12-16-37-26)30-25(20-7-3-2-4-8-20)27(33)36-24-18-31(14-10-19(24)11-15-31)17-23(32)21-9-5-6-13-29-21;2*3-2(4,5)1(6)7/h2*2-9,12-13,16,19,24-25H,10-11,14-15,17-18H2,1H3;2*(H,6,7)/t2*19?,24-,25?,31?;;/m00../s1
InChIKeyMJZJODVPBJBIMH-MATJPETNSA-N
MW1267.29 g/mol
LogP6.83
Rot. Bonds18

About bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)

bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate) (PubChem CID 140572967) has the molecular formula C60H60F6N6O14S2 and a molecular weight of 1267.29 g/mol. Its IUPAC name is bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)
PubChem CID140572967
Molecular FormulaC60H60F6N6O14S2
Molecular Weight1267.29 g/mol
Exact Mass1266.35
IUPAC Namebis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C28H29N3O5S.2C2HF3O2/c2*1-35-28(34)26-22(12-16-37-26)30-25(20-7-3-2-4-8-20)27(33)36-24-18-31(14-10-19(24)11-15-31)17-23(32)21-9-5-6-13-29-21;2*3-2(4,5)1(6)7/h2*2-9,12-13,16,19,24-25H,10-11,14-15,17-18H2,1H3;2*(H,6,7)/t2*19?,24-,25?,31?;;/m00../s1
InChIKeyMJZJODVPBJBIMH-MATJPETNSA-N
XLogP6.83
TPSA269.44 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.29
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate) (CID 140572967) is bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate) is COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccn3)CCC1CC2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)?
The InChIKey is MJZJODVPBJBIMH-MATJPETNSA-N. The full InChI is InChI=1S/2C28H29N3O5S.2C2HF3O2/c2*1-35-28(34)26-22(12-16-37-26)30-25(20-7-3-2-4-8-20)27(33)36-24-18-31(14-10-19(24)11-15-31)17-23(32)21-9-5-6-13-29-21;2*3-2(4,5)1(6)7/h2*2-9,12-13,16,19,24-25H,10-11,14-15,17-18H2,1H3;2*(H,6,7)/t2*19?,24-,25?,31?;;/m00../s1.
What are the key properties of bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate)?
bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1267.29 g/mol, XLogP of 6.83, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 3-[[2-oxo-2-[[(3R)-1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]thiophene-2-carboxylate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140572967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).