[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

C38H39Cl2FN3O6+ — CID 140643038

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)c2)cc1OC
InChIInChI=1S/C38H38Cl2FN3O6/c1-47-32-10-9-25(17-34(32)48-2)33(18-29-30(39)20-42-21-31(29)40)49-37(45)27-7-3-5-23(15-27)19-43-36(26-6-4-8-28(41)16-26)38(46)50-35-22-44-13-11-24(35)12-14-44/h3-10,15-17,20-21,24,33,35-36,43H,11-14,18-19,22H2,1-2H3/p+1/t33-,35-,36?/m0/s1
InChIKeyGLKONRPXGNVOCF-KHOVPCMASA-O
MW723.65 g/mol
LogP6.57
Rot. Bonds13

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 140643038) has the molecular formula C38H39Cl2FN3O6+ and a molecular weight of 723.65 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
PubChem CID140643038
Molecular FormulaC38H39Cl2FN3O6+
Molecular Weight723.65 g/mol
Exact Mass722.22
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)c2)cc1OC
InChIInChI=1S/C38H38Cl2FN3O6/c1-47-32-10-9-25(17-34(32)48-2)33(18-29-30(39)20-42-21-31(29)40)49-37(45)27-7-3-5-23(15-27)19-43-36(26-6-4-8-28(41)16-26)38(46)50-35-22-44-13-11-24(35)12-14-44/h3-10,15-17,20-21,24,33,35-36,43H,11-14,18-19,22H2,1-2H3/p+1/t33-,35-,36?/m0/s1
InChIKeyGLKONRPXGNVOCF-KHOVPCMASA-O
XLogP6.57
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]methyl]benzoate
CID 144638525
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134280002
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186815
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186520
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 129138278
[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 90186747
[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 123402304
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]thiophene-2-carboxylate
CID 118142792
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[3.2.2]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134287214
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate
CID 140787463
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]ethyl]benzoate hydroxide
CID 162307432
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide
CID 161150249

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (CID 140643038) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)c2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is GLKONRPXGNVOCF-KHOVPCMASA-O. The full InChI is InChI=1S/C38H38Cl2FN3O6/c1-47-32-10-9-25(17-34(32)48-2)33(18-29-30(39)20-42-21-31(29)40)49-37(45)27-7-3-5-23(15-27)19-43-36(26-6-4-8-28(41)16-26)38(46)50-35-22-44-13-11-24(35)12-14-44/h3-10,15-17,20-21,24,33,35-36,43H,11-14,18-19,22H2,1-2H3/p+1/t33-,35-,36?/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 723.65 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 140643038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).