[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate

C40H43Cl2N4O6+ — CID 140642779

IUPAC[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)cc2)cc1OC1CCCC1
InChIInChI=1S/C40H42Cl2N4O6/c1-49-34-14-13-29(20-36(34)50-30-6-2-3-7-30)35(21-31-32(41)22-43-23-33(31)42)51-39(47)28-11-9-26(10-12-28)24-46(38-8-4-5-17-44-38)40(48)52-37-25-45-18-15-27(37)16-19-45/h4-5,8-14,17,20,22-23,27,30,35,37H,2-3,6-7,15-16,18-19,21,24-25H2,1H3/p+1/t35-,37-/m0/s1
InChIKeyRINMTDZTPZIXSA-JSXFGMRASA-O
MW746.71 g/mol
LogP7.91
Rot. Bonds12

About [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate

[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate (PubChem CID 140642779) has the molecular formula C40H43Cl2N4O6+ and a molecular weight of 746.71 g/mol. Its IUPAC name is [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate
PubChem CID140642779
Molecular FormulaC40H43Cl2N4O6+
Molecular Weight746.71 g/mol
Exact Mass745.26
IUPAC Name[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)cc2)cc1OC1CCCC1
InChIInChI=1S/C40H42Cl2N4O6/c1-49-34-14-13-29(20-36(34)50-30-6-2-3-7-30)35(21-31-32(41)22-43-23-33(31)42)51-39(47)28-11-9-26(10-12-28)24-46(38-8-4-5-17-44-38)40(48)52-37-25-45-18-15-27(37)16-19-45/h4-5,8-14,17,20,22-23,27,30,35,37H,2-3,6-7,15-16,18-19,21,24-25H2,1H3/p+1/t35-,37-/m0/s1
InChIKeyRINMTDZTPZIXSA-JSXFGMRASA-O
XLogP7.91
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 162151745
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide
CID 158844735
[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
CID 75203966
[(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
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 162340718
[(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]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 159682926
[(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]-2,6-difluoroanilino]methyl]benzoate
CID 134257603
[(1S)-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]-2-(difluoromethoxy)anilino]methyl]benzoate
CID 75204209

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate?
The IUPAC name of [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate (CID 140642779) is [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate.
What is the SMILES notation for [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate?
The canonical SMILES for [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)cc2)cc1OC1CCCC1.
What is the InChIKey of [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate?
The InChIKey is RINMTDZTPZIXSA-JSXFGMRASA-O. The full InChI is InChI=1S/C40H42Cl2N4O6/c1-49-34-14-13-29(20-36(34)50-30-6-2-3-7-30)35(21-31-32(41)22-43-23-33(31)42)51-39(47)28-11-9-26(10-12-28)24-46(38-8-4-5-17-44-38)40(48)52-37-25-45-18-15-27(37)16-19-45/h4-5,8-14,17,20,22-23,27,30,35,37H,2-3,6-7,15-16,18-19,21,24-25H2,1H3/p+1/t35-,37-/m0/s1.
What are the key properties of [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate?
[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate has a molecular weight of 746.71 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate is sourced from PubChem (CID 140642779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).