[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

C111H115Cl6N9O22S3 — CID 118561188

About [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

[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 (PubChem CID 118561188) has the molecular formula C111H115Cl6N9O22S3 and a molecular weight of 2236.10 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 118561188
• Molecular Formula: C111H115Cl6N9O22S3
• Molecular Weight: 2236.10 g/mol
• Exact Mass: 2231.54
• IUPAC Name: [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
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)sc2C(=O)OCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)N(C)Cc2cc([C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)c(C(=O)OCC(NCc3ccc(C(=O)O[C@@H](Cc4c(Cl)c[n+]([O-])cc4Cl)c4ccc(OC)c(OC)c4)s3)(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C111H115Cl6N9O22S3/c1-120-38-36-74(37-39-120)145-107(132)110(72-20-14-10-15-21-72,119-52-75-27-31-100(149-75)103(128)146-94(51-84-89(116)59-126(136)60-90(84)117)70-26-30-93(139-5)97(46-70)142-8)64-143-104(129)102-81(79(50-83-87(114)57-125(135)58-88(83)115)69-25-29-92(138-4)96(45-69)141-7)48-77(151-102)54-121(2)111(73-22-16-11-17-23-73,108(133)148-99-62-123-42-34-67(99)35-43-123)65-144-105(130)101-80(78(49-82-85(112)55-124(134)56-86(82)113)68-24-28-91(137-3)95(44-68)140-6)47-76(150-101)53-118-109(63-127,71-18-12-9-13-19-71)106(131)147-98-61-122-40-32-66(98)33-41-122/h9-31,44-48,55-60,66-67,74,78-79,94,98-99,118-119,127H,32-43,49-54,61-65H2,1-8H3/t78-,79-,94-,98-,99-,109?,110?,111?/m0/s1
• InChIKey: MEHCUDFXZXUISR-XNXYIRMZSA-N
• XLogP: 17.55
• TPSA: 351.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.10
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)sc2C(=O)OCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)N(C)Cc2cc([C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC)c(OC)c3)c(C(=O)OCC(NCc3ccc(C(=O)O[C@@H](Cc4c(Cl)c[n+]([O-])cc4Cl)c4ccc(OC)c(OC)c4)s3)(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC.

What is the InChIKey of [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?

The InChIKey is MEHCUDFXZXUISR-XNXYIRMZSA-N. The full InChI is InChI=1S/C111H115Cl6N9O22S3/c1-120-38-36-74(37-39-120)145-107(132)110(72-20-14-10-15-21-72,119-52-75-27-31-100(149-75)103(128)146-94(51-84-89(116)59-126(136)60-90(84)117)70-26-30-93(139-5)97(46-70)142-8)64-143-104(129)102-81(79(50-83-87(114)57-125(135)58-88(83)115)69-25-29-92(138-4)96(45-69)141-7)48-77(151-102)54-121(2)111(73-22-16-11-17-23-73,108(133)148-99-62-123-42-34-67(99)35-43-123)65-144-105(130)101-80(78(49-82-85(112)55-124(134)56-86(82)113)68-24-28-91(137-3)95(44-68)140-6)47-76(150-101)53-118-109(63-127,71-18-12-9-13-19-71)106(131)147-98-61-122-40-32-66(98)33-41-122/h9-31,44-48,55-60,66-67,74,78-79,94,98-99,118-119,127H,32-43,49-54,61-65H2,1-8H3/t78-,79-,94-,98-,99-,109?,110?,111?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 2236.10 g/mol, XLogP of 17.55, 44 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 118561188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).