[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate

C36H39Cl2N3O7S — CID 118565614

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIInChI=1S/C36H39Cl2N3O7S/c1-41-15-13-25(14-16-41)47-35(44)36(22-42,24-7-5-4-6-8-24)40-19-26-10-12-33(49-26)34(43)48-31(18-27-28(37)20-39-21-29(27)38)23-9-11-30(45-2)32(17-23)46-3/h4-12,17,20-21,25,31,40,42H,13-16,18-19,22H2,1-3H3/t31-,36?/m0/s1
InChIKeyOGACYYZMWBYKBR-BRKUKBBPSA-N
MW728.70 g/mol
LogP6.22
Rot. Bonds14

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118565614) has the molecular formula C36H39Cl2N3O7S and a molecular weight of 728.70 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
PubChem CID118565614
Molecular FormulaC36H39Cl2N3O7S
Molecular Weight728.70 g/mol
Exact Mass727.19
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIInChI=1S/C36H39Cl2N3O7S/c1-41-15-13-25(14-16-41)47-35(44)36(22-42,24-7-5-4-6-8-24)40-19-26-10-12-33(49-26)34(43)48-31(18-27-28(37)20-39-21-29(27)38)23-9-11-30(45-2)32(17-23)46-3/h4-12,17,20-21,25,31,40,42H,13-16,18-19,22H2,1-3H3/t31-,36?/m0/s1
InChIKeyOGACYYZMWBYKBR-BRKUKBBPSA-N
XLogP6.22
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(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
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
CID 130443418
[(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
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-[[5-[2-[[5-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylthiophen-2-yl]methylamino]-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropoxy]carbonyl-4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophen-2-yl]methyl-methylamino]-3-oxo-2-phenylpropyl] 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-hydroxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylate
CID 118561188
[(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
[(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
[(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
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(2S)-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 118561176
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate (CID 118565614) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is OGACYYZMWBYKBR-BRKUKBBPSA-N. The full InChI is InChI=1S/C36H39Cl2N3O7S/c1-41-15-13-25(14-16-41)47-35(44)36(22-42,24-7-5-4-6-8-24)40-19-26-10-12-33(49-26)34(43)48-31(18-27-28(37)20-39-21-29(27)38)23-9-11-30(45-2)32(17-23)46-3/h4-12,17,20-21,25,31,40,42H,13-16,18-19,22H2,1-3H3/t31-,36?/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 728.70 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118565614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).