[(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

C39H41Cl2FN3O6+ — CID 140787463

IUPAC[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC
InChIInChI=1S/C39H40Cl2FN3O6/c1-48-33-12-11-27(18-35(33)49-2)34(19-29-30(40)21-43-22-31(29)41)50-37(46)17-24-7-9-25(10-8-24)20-44-38(28-5-3-4-6-32(28)42)39(47)51-36-23-45-15-13-26(36)14-16-45/h3-12,18,21-22,26,34,36,38,44H,13-17,19-20,23H2,1-2H3/p+1/t34-,36-,38?/m0/s1
InChIKeyBJIXPJIITZNGFX-RDXZSZICSA-O
MW737.68 g/mol
LogP6.50
Rot. Bonds14

About [(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

[(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 (PubChem CID 140787463) has the molecular formula C39H41Cl2FN3O6+ and a molecular weight of 737.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140787463
Molecular FormulaC39H41Cl2FN3O6+
Molecular Weight737.68 g/mol
Exact Mass736.24
IUPAC Name[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC
InChIInChI=1S/C39H40Cl2FN3O6/c1-48-33-12-11-27(18-35(33)49-2)34(19-29-30(40)21-43-22-31(29)41)50-37(46)17-24-7-9-25(10-8-24)20-44-38(28-5-3-4-6-32(28)42)39(47)51-36-23-45-15-13-26(36)14-16-45/h3-12,18,21-22,26,34,36,38,44H,13-17,19-20,23H2,1-2H3/p+1/t34-,36-,38?/m0/s1
InChIKeyBJIXPJIITZNGFX-RDXZSZICSA-O
XLogP6.50
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide
CID 162319445
[(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)-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
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186580
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate
CID 140643019
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate hydroxide
CID 162338810
[2-(3,5-dichloro-1-oxidopyridin-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
CID 134280106
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate
CID 90186581
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2)cc1OC.
What is the InChIKey of [(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?
The InChIKey is BJIXPJIITZNGFX-RDXZSZICSA-O. The full InChI is InChI=1S/C39H40Cl2FN3O6/c1-48-33-12-11-27(18-35(33)49-2)34(19-29-30(40)21-43-22-31(29)41)50-37(46)17-24-7-9-25(10-8-24)20-44-38(28-5-3-4-6-32(28)42)39(47)51-36-23-45-15-13-26(36)14-16-45/h3-12,18,21-22,26,34,36,38,44H,13-17,19-20,23H2,1-2H3/p+1/t34-,36-,38?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 737.68 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140787463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).