[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H44ClN3O8S2 — CID 67145246

About [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 67145246) has the molecular formula C39H44ClN3O8S2 and a molecular weight of 782.38 g/mol. Its IUPAC name is [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 67145246
• Molecular Formula: C39H44ClN3O8S2
• Molecular Weight: 782.38 g/mol
• Exact Mass: 781.23
• IUPAC Name: [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: COc1cc(OCCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H44ClN3O8S2/c1-43(25-8-10-26(11-9-25)51-38(47)39(48,34-6-3-18-52-34)35-7-4-19-53-35)16-5-17-50-33-21-32(49-2)24(20-29(33)40)22-41-23-31(45)27-12-14-30(44)37-28(27)13-15-36(46)42-37/h3-4,6-7,12-15,18-21,25-26,31,41,44-45,48H,5,8-11,16-17,22-23H2,1-2H3,(H,42,46)/t25?,26?,31-/m1/s1
• InChIKey: NXXRJGHUHHIWDZ-FJGWTWLBSA-N
• XLogP: 6.33
• TPSA: 153.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.38
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 67145246) is [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is COc1cc(OCCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is NXXRJGHUHHIWDZ-FJGWTWLBSA-N. The full InChI is InChI=1S/C39H44ClN3O8S2/c1-43(25-8-10-26(11-9-25)51-38(47)39(48,34-6-3-18-52-34)35-7-4-19-53-35)16-5-17-50-33-21-32(49-2)24(20-29(33)40)22-41-23-31(45)27-12-14-30(44)37-28(27)13-15-36(46)42-37/h3-4,6-7,12-15,18-21,25-26,31,41,44-45,48H,5,8-11,16-17,22-23H2,1-2H3,(H,42,46)/t25?,26?,31-/m1/s1.

What are the key properties of [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 782.38 g/mol, XLogP of 6.33, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 67145246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).