[(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

C42H42Cl2N3O6S+ — CID 144855281

IUPAC[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CC4CCC3N4Cc3ccccc3)c3ccccc3)s2)cc1OC
InChIInChI=1S/C42H41Cl2N3O6S/c1-50-35-17-13-28(19-38(35)51-2)36(21-31-32(43)23-45-24-33(31)44)52-41(48)39-18-15-30(54-39)22-46-40(27-11-7-4-8-12-27)42(49)53-37-20-29-14-16-34(37)47(29)25-26-9-5-3-6-10-26/h3-13,15,17-19,23-24,29,34,36-37,40,46H,14,16,20-22,25H2,1-2H3/p+1/t29?,34?,36-,37?,40?/m0/s1
InChIKeyGJHYENYEYNDGLU-FZUFXMQHSA-O
MW787.79 g/mol
LogP8.21
Rot. Bonds15

About [(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

[(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 (PubChem CID 144855281) has the molecular formula C42H42Cl2N3O6S+ and a molecular weight of 787.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144855281
Molecular FormulaC42H42Cl2N3O6S+
Molecular Weight787.79 g/mol
Exact Mass786.22
IUPAC Name[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CC4CCC3N4Cc3ccccc3)c3ccccc3)s2)cc1OC
InChIInChI=1S/C42H41Cl2N3O6S/c1-50-35-17-13-28(19-38(35)51-2)36(21-31-32(43)23-45-24-33(31)44)52-41(48)39-18-15-30(54-39)22-46-40(27-11-7-4-8-12-27)42(49)53-37-20-29-14-16-34(37)47(29)25-26-9-5-3-6-10-26/h3-13,15,17-19,23-24,29,34,36-37,40,46H,14,16,20-22,25H2,1-2H3/p+1/t29?,34?,36-,37?,40?/m0/s1
InChIKeyGJHYENYEYNDGLU-FZUFXMQHSA-O
XLogP8.21
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.79
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 130473171
[(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
[(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-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 162339791
[(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-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-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
[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-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-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

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-[(7-benzyl-7-azabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CC4CCC3N4Cc3ccccc3)c3ccccc3)s2)cc1OC.
What is the InChIKey of [(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?
The InChIKey is GJHYENYEYNDGLU-FZUFXMQHSA-O. The full InChI is InChI=1S/C42H41Cl2N3O6S/c1-50-35-17-13-28(19-38(35)51-2)36(21-31-32(43)23-45-24-33(31)44)52-41(48)39-18-15-30(54-39)22-46-40(27-11-7-4-8-12-27)42(49)53-37-20-29-14-16-34(37)47(29)25-26-9-5-3-6-10-26/h3-13,15,17-19,23-24,29,34,36-37,40,46H,14,16,20-22,25H2,1-2H3/p+1/t29?,34?,36-,37?,40?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 787.79 g/mol, XLogP of 8.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(7-benzyl-7-azabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 144855281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).