[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate

C40H44Cl2N3O6S+ — CID 140818476

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN3CCC(C(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)CC3)s2)cc1OC
InChIInChI=1S/C40H43Cl2N3O6S/c1-48-33-10-8-27(20-35(33)49-2)34(21-30-31(41)22-43-23-32(30)42)50-38(46)37-11-9-29(52-37)24-45-18-14-40(15-19-45,28-6-4-3-5-7-28)39(47)51-36-25-44-16-12-26(36)13-17-44/h3-11,20,22-23,26,34,36H,12-19,21,24-25H2,1-2H3/p+1/t34-,36-/m0/s1
InChIKeyOKPLBGVWNLJEKP-GIWKVKTRSA-O
MW765.78 g/mol
LogP7.20
Rot. Bonds12

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 140818476) has the molecular formula C40H44Cl2N3O6S+ and a molecular weight of 765.78 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate
PubChem CID140818476
Molecular FormulaC40H44Cl2N3O6S+
Molecular Weight765.78 g/mol
Exact Mass764.23
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN3CCC(C(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)CC3)s2)cc1OC
InChIInChI=1S/C40H43Cl2N3O6S/c1-48-33-10-8-27(20-35(33)49-2)34(21-30-31(41)22-43-23-32(30)42)50-38(46)37-11-9-29(52-37)24-45-18-14-40(15-19-45,28-6-4-3-5-7-28)39(47)51-36-25-44-16-12-26(36)13-17-44/h3-11,20,22-23,26,34,36H,12-19,21,24-25H2,1-2H3/p+1/t34-,36-/m0/s1
InChIKeyOKPLBGVWNLJEKP-GIWKVKTRSA-O
XLogP7.20
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate
CID 140818481
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate
CID 140818487
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate
CID 118142971
[(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate
CID 131968556
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135608
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118142770
[(1R)-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]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118117167
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate
CID 122678333
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 162327994
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-hydroxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
CID 118557811
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide
CID 161018109
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate;formic acid
CID 102004376

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate (CID 140818476) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN3CCC(C(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)CC3)s2)cc1OC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is OKPLBGVWNLJEKP-GIWKVKTRSA-O. The full InChI is InChI=1S/C40H43Cl2N3O6S/c1-48-33-10-8-27(20-35(33)49-2)34(21-30-31(41)22-43-23-32(30)42)50-38(46)37-11-9-29(52-37)24-45-18-14-40(15-19-45,28-6-4-3-5-7-28)39(47)51-36-25-44-16-12-26(36)13-17-44/h3-11,20,22-23,26,34,36H,12-19,21,24-25H2,1-2H3/p+1/t34-,36-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 765.78 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[5-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 140818476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).