[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate

C38H42Cl2N3O6+ — CID 140753493

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate (PubChem CID 140753493) has the molecular formula C38H42Cl2N3O6+ and a molecular weight of 707.68 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate
• PubChem CID: 140753493
• Molecular Formula: C38H42Cl2N3O6+
• Molecular Weight: 707.68 g/mol
• Exact Mass: 706.24
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2cccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)c2)cc1OC
• InChI: InChI=1S/C38H41Cl2N3O6/c1-43-16-14-25(15-17-43)24-48-38(45)36(27-9-5-4-6-10-27)42-21-26-8-7-11-29(18-26)37(44)49-34(20-30-31(39)22-41-23-32(30)40)28-12-13-33(46-2)35(19-28)47-3/h4-13,18-19,22-23,25,34,36,42H,14-17,20-21,24H2,1-3H3/p+1/t34-,36?/m0/s1
• InChIKey: SXOBVDXQAUCGMT-KNPJQLEMSA-O
• XLogP: 6.68
• TPSA: 100.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate (CID 140753493) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2cccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)c2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate?

The InChIKey is SXOBVDXQAUCGMT-KNPJQLEMSA-O. The full InChI is InChI=1S/C38H41Cl2N3O6/c1-43-16-14-25(15-17-43)24-48-38(45)36(27-9-5-4-6-10-27)42-21-26-8-7-11-29(18-26)37(44)49-34(20-30-31(39)22-41-23-32(30)40)28-12-13-33(46-2)35(19-28)47-3/h4-13,18-19,22-23,25,34,36,42H,14-17,20-21,24H2,1-3H3/p+1/t34-,36?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate has a molecular weight of 707.68 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 140753493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).