[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate

C36H38Cl2F2N4O10S — CID 86681758

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 86681758) has the molecular formula C36H38Cl2F2N4O10S and a molecular weight of 827.69 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate
• PubChem CID: 86681758
• Molecular Formula: C36H38Cl2F2N4O10S
• Molecular Weight: 827.69 g/mol
• Exact Mass: 826.17
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate
• SMILES: CS(=O)(=O)N(CCN1CCOCC1)Cc1ccc2c(c1)C(=O)N(CC(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O
• InChI: InChI=1S/C36H38Cl2F2N4O10S/c1-55(49,50)43(9-8-41-10-12-51-13-11-41)17-23-4-6-25-26(14-23)35(47)44(34(25)46)20-33(45)53-31(16-27-28(37)18-42(48)19-29(27)38)24-5-7-30(54-36(39)40)32(15-24)52-21-22-2-3-22/h4-7,14-15,18-19,22,31,36H,2-3,8-13,16-17,20-21H2,1H3
• InChIKey: CSBWGOISHLHQNG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 158.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate (CID 86681758) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate is CS(=O)(=O)N(CCN1CCOCC1)Cc1ccc2c(c1)C(=O)N(CC(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate?

The InChIKey is CSBWGOISHLHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2F2N4O10S/c1-55(49,50)43(9-8-41-10-12-51-13-11-41)17-23-4-6-25-26(14-23)35(47)44(34(25)46)20-33(45)53-31(16-27-28(37)18-42(48)19-29(27)38)24-5-7-30(54-36(39)40)32(15-24)52-21-22-2-3-22/h4-7,14-15,18-19,22,31,36H,2-3,8-13,16-17,20-21H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 827.69 g/mol, XLogP of 4.23, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 86681758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).