[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide

C36H41Cl2N3O7S — CID 162339791

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN3CCCCC3)c3ccccc3)s2)cc1OC.[OH-]
InChIInChI=1S/C36H39Cl2N3O6S.H2O/c1-44-30-13-11-25(19-32(30)45-2)31(20-27-28(37)22-39-23-29(27)38)47-35(42)33-14-12-26(48-33)21-40-34(24-9-5-3-6-10-24)36(43)46-18-17-41-15-7-4-8-16-41;/h3,5-6,9-14,19,22-23,31,34,40H,4,7-8,15-18,20-21H2,1-2H3;1H2/t31-,34?;/m0./s1
InChIKeyRYEJHZXQEKOCOQ-WSSOZOQESA-N
MW730.71 g/mol
LogP6.71
Rot. Bonds15

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 162339791) has the molecular formula C36H41Cl2N3O7S and a molecular weight of 730.71 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide
PubChem CID162339791
Molecular FormulaC36H41Cl2N3O7S
Molecular Weight730.71 g/mol
Exact Mass729.20
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN3CCCCC3)c3ccccc3)s2)cc1OC.[OH-]
InChIInChI=1S/C36H39Cl2N3O6S.H2O/c1-44-30-13-11-25(19-32(30)45-2)31(20-27-28(37)22-39-23-29(27)38)47-35(42)33-14-12-26(48-33)21-40-34(24-9-5-3-6-10-24)36(43)46-18-17-41-15-7-4-8-16-41;/h3,5-6,9-14,19,22-23,31,34,40H,4,7-8,15-18,20-21H2,1-2H3;1H2/t31-,34?;/m0./s1
InChIKeyRYEJHZXQEKOCOQ-WSSOZOQESA-N
XLogP6.71
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 159386386
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 162338689
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 140676358
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 140753444
[2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 144855303
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 145196412
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(7-benzyl-7-azabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 144855281
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 138469809
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135634
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 138469798
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 158632152
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 138469871

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide (CID 162339791) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN3CCCCC3)c3ccccc3)s2)cc1OC.[OH-].
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The InChIKey is RYEJHZXQEKOCOQ-WSSOZOQESA-N. The full InChI is InChI=1S/C36H39Cl2N3O6S.H2O/c1-44-30-13-11-25(19-32(30)45-2)31(20-27-28(37)22-39-23-29(27)38)47-35(42)33-14-12-26(48-33)21-40-34(24-9-5-3-6-10-24)36(43)46-18-17-41-15-7-4-8-16-41;/h3,5-6,9-14,19,22-23,31,34,40H,4,7-8,15-18,20-21H2,1-2H3;1H2/t31-,34?;/m0./s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 730.71 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 162339791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).