[(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

C40H42Cl2N4O7 — CID 90193519

IUPAC[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(=O)N(C)C)c3)cc2)cc1OC
InChIInChI=1S/C40H42Cl2N4O7/c1-44(2)38(47)29-6-5-7-30(18-29)46(40(49)53-37-24-45-16-14-26(37)15-17-45)23-25-8-10-27(11-9-25)39(48)52-35(20-31-32(41)21-43-22-33(31)42)28-12-13-34(50-3)36(19-28)51-4/h5-13,18-19,21-22,26,35,37H,14-17,20,23-24H2,1-4H3/t35-,37-/m0/s1
InChIKeyRLKBXYSFQYDULW-JSXFGMRASA-N
MW761.70 g/mol
LogP7.49
Rot. Bonds12

About [(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

[(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 (PubChem CID 90193519) has the molecular formula C40H42Cl2N4O7 and a molecular weight of 761.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90193519
Molecular FormulaC40H42Cl2N4O7
Molecular Weight761.70 g/mol
Exact Mass760.24
IUPAC Name[(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
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(=O)N(C)C)c3)cc2)cc1OC
InChIInChI=1S/C40H42Cl2N4O7/c1-44(2)38(47)29-6-5-7-30(18-29)46(40(49)53-37-24-45-16-14-26(37)15-17-45)23-25-8-10-27(11-9-25)39(48)52-35(20-31-32(41)21-43-22-33(31)42)28-12-13-34(50-3)36(19-28)51-4/h5-13,18-19,21-22,26,35,37H,14-17,20,23-24H2,1-4H3/t35-,37-/m0/s1
InChIKeyRLKBXYSFQYDULW-JSXFGMRASA-N
XLogP7.49
TPSA110.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-cyanoanilino]methyl]benzoate
CID 90193419
[(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-(trifluoromethyl)anilino]methyl]benzoate
CID 90193414
[(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
[(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-difluoroanilino]methyl]benzoate
CID 134257603
[(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-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(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-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
[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]-3-methylanilino]methyl]benzoate
CID 75202839
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(=O)N(C)C)c3)cc2)cc1OC.
What is the InChIKey of [(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?
The InChIKey is RLKBXYSFQYDULW-JSXFGMRASA-N. The full InChI is InChI=1S/C40H42Cl2N4O7/c1-44(2)38(47)29-6-5-7-30(18-29)46(40(49)53-37-24-45-16-14-26(37)15-17-45)23-25-8-10-27(11-9-25)39(48)52-35(20-31-32(41)21-43-22-33(31)42)28-12-13-34(50-3)36(19-28)51-4/h5-13,18-19,21-22,26,35,37H,14-17,20,23-24H2,1-4H3/t35-,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 761.70 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90193519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).