[4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C40H46ClN3O8S2 — CID 121278860

About [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 121278860) has the molecular formula C40H46ClN3O8S2 and a molecular weight of 796.41 g/mol. Its IUPAC name is [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 121278860
• Molecular Formula: C40H46ClN3O8S2
• Molecular Weight: 796.41 g/mol
• Exact Mass: 795.24
• IUPAC Name: [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: COc1cc(OCCCCNC2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C40H46ClN3O8S2/c1-50-33-23-34(30(41)22-25(33)16-18-42-24-32(46)28-12-14-31(45)38-29(28)13-15-37(47)44-38)51-19-3-2-17-43-26-8-10-27(11-9-26)52-39(48)40(49,35-6-4-20-53-35)36-7-5-21-54-36/h4-7,12-15,20-23,26-27,32,42-43,45-46,49H,2-3,8-11,16-19,24H2,1H3,(H,44,47)/t26?,27?,32-/m0/s1
• InChIKey: IVAWFNPPNJRLOJ-MPRDTSIKSA-N
• XLogP: 6.42
• TPSA: 162.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	796.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
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-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 121278860) is [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

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

The canonical SMILES for [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is COc1cc(OCCCCNC2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is IVAWFNPPNJRLOJ-MPRDTSIKSA-N. The full InChI is InChI=1S/C40H46ClN3O8S2/c1-50-33-23-34(30(41)22-25(33)16-18-42-24-32(46)28-12-14-31(45)38-29(28)13-15-37(47)44-38)51-19-3-2-17-43-26-8-10-27(11-9-26)52-39(48)40(49,35-6-4-20-53-35)36-7-5-21-54-36/h4-7,12-15,20-23,26-27,32,42-43,45-46,49H,2-3,8-11,16-19,24H2,1H3,(H,44,47)/t26?,27?,32-/m0/s1.

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

[4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 796.41 g/mol, XLogP of 6.42, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-chloro-4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyphenoxy]butylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 121278860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).