[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate

C40H42Cl2N2O7 — CID 144638693

IUPAC[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate
SMILESCCc1cc(Cl)c(C[C@H](OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccc(O)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1
InChIInChI=1S/C40H42Cl2N2O7/c1-4-25-19-33(41)32(34(42)20-25)22-36(28-8-13-35(48-2)37(21-28)49-3)50-39(46)29-7-5-6-26(18-29)23-44(30-9-11-31(45)12-10-30)40(47)51-38-24-43-16-14-27(38)15-17-43/h5-13,18-21,27,36,38,45H,4,14-17,22-24H2,1-3H3/t36-,38-/m0/s1
InChIKeyZDKWIRGVSLSKHP-BAEGBANDSA-N
MW733.69 g/mol
LogP8.66
Rot. Bonds12

About [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate

[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate (PubChem CID 144638693) has the molecular formula C40H42Cl2N2O7 and a molecular weight of 733.69 g/mol. Its IUPAC name is [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate
PubChem CID144638693
Molecular FormulaC40H42Cl2N2O7
Molecular Weight733.69 g/mol
Exact Mass732.24
IUPAC Name[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate
SMILESCCc1cc(Cl)c(C[C@H](OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccc(O)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1
InChIInChI=1S/C40H42Cl2N2O7/c1-4-25-19-33(41)32(34(42)20-25)22-36(28-8-13-35(48-2)37(21-28)49-3)50-39(46)29-7-5-6-26(18-29)23-44(30-9-11-31(45)12-10-30)40(47)51-38-24-43-16-14-27(38)15-17-43/h5-13,18-21,27,36,38,45H,4,14-17,22-24H2,1-3H3/t36-,38-/m0/s1
InChIKeyZDKWIRGVSLSKHP-BAEGBANDSA-N
XLogP8.66
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.69
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]benzoate
CID 74538662
[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate
CID 90188044
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate
CID 90188074
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate
CID 90193532
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate
CID 140642856
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide
CID 160658827
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate
CID 90193519
[(1R)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-methoxyanilino]methyl]benzoate
CID 134247044
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 140642810
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
CID 134257572

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate?
The IUPAC name of [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate (CID 144638693) is [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate is CCc1cc(Cl)c(C[C@H](OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccc(O)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1.
What is the InChIKey of [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate?
The InChIKey is ZDKWIRGVSLSKHP-BAEGBANDSA-N. The full InChI is InChI=1S/C40H42Cl2N2O7/c1-4-25-19-33(41)32(34(42)20-25)22-36(28-8-13-35(48-2)37(21-28)49-3)50-39(46)29-7-5-6-26(18-29)23-44(30-9-11-31(45)12-10-30)40(47)51-38-24-43-16-14-27(38)15-17-43/h5-13,18-21,27,36,38,45H,4,14-17,22-24H2,1-3H3/t36-,38-/m0/s1.
What are the key properties of [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate?
[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate has a molecular weight of 733.69 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate is sourced from PubChem (CID 144638693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).