[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide

C37H41Cl2N3O7S — CID 162327994

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 162327994) has the molecular formula C37H41Cl2N3O7S and a molecular weight of 742.72 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide
• PubChem CID: 162327994
• Molecular Formula: C37H41Cl2N3O7S
• Molecular Weight: 742.72 g/mol
• Exact Mass: 741.20
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC3(C(=O)OC4CCN(C)CC4)CCc4ccccc43)s2)cc1OC.[OH-]
• InChI: InChI=1S/C37H39Cl2N3O6S.H2O/c1-42-16-13-25(14-17-42)47-36(44)37(15-12-23-6-4-5-7-28(23)37)41-20-26-9-11-34(49-26)35(43)48-32(19-27-29(38)21-40-22-30(27)39)24-8-10-31(45-2)33(18-24)46-3;/h4-11,18,21-22,25,32,41H,12-17,19-20H2,1-3H3;1H2/t32-,37?;/m0./s1
• InChIKey: YZVKMYIMOFIAQH-HDCXQIANSA-N
• XLogP: 6.42
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide (CID 162327994) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC3(C(=O)OC4CCN(C)CC4)CCc4ccccc43)s2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide?

The InChIKey is YZVKMYIMOFIAQH-HDCXQIANSA-N. The full InChI is InChI=1S/C37H39Cl2N3O6S.H2O/c1-42-16-13-25(14-17-42)47-36(44)37(15-12-23-6-4-5-7-28(23)37)41-20-26-9-11-34(49-26)35(43)48-32(19-27-29(38)21-40-22-30(27)39)24-8-10-31(45-2)33(18-24)46-3;/h4-11,18,21-22,25,32,41H,12-17,19-20H2,1-3H3;1H2/t32-,37?;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 742.72 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 162327994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).