[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride

C33H40Cl3N3O9S — CID 86720344

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride (PubChem CID 86720344) has the molecular formula C33H40Cl3N3O9S and a molecular weight of 761.12 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride
• PubChem CID: 86720344
• Molecular Formula: C33H40Cl3N3O9S
• Molecular Weight: 761.12 g/mol
• Exact Mass: 759.16
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N(CCN3CCOCC3)S(C)(=O)=O)c(OCC3CC3)c2)cc1OC.Cl
• InChI: InChI=1S/C33H39Cl2N3O9S.ClH/c1-43-29-9-7-23(16-32(29)44-2)30(18-25-26(34)19-37(40)20-27(25)35)47-33(39)24-6-8-28(31(17-24)46-21-22-4-5-22)38(48(3,41)42)11-10-36-12-14-45-15-13-36;/h6-9,16-17,19-20,22,30H,4-5,10-15,18,21H2,1-3H3;1H/t30-;/m0./s1
• InChIKey: DSEJYZFAKAHEHK-CZCBIWLKSA-N
• XLogP: 5.09
• TPSA: 130.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.12
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride (CID 86720344) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N(CCN3CCOCC3)S(C)(=O)=O)c(OCC3CC3)c2)cc1OC.Cl.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride?

The InChIKey is DSEJYZFAKAHEHK-CZCBIWLKSA-N. The full InChI is InChI=1S/C33H39Cl2N3O9S.ClH/c1-43-29-9-7-23(16-32(29)44-2)30(18-25-26(34)19-37(40)20-27(25)35)47-33(39)24-6-8-28(31(17-24)46-21-22-4-5-22)38(48(3,41)42)11-10-36-12-14-45-15-13-36;/h6-9,16-17,19-20,22,30H,4-5,10-15,18,21H2,1-3H3;1H/t30-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride has a molecular weight of 761.12 g/mol, XLogP of 5.09, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride is sourced from PubChem (CID 86720344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).