2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide

C37H35FN6O9S — CID 156507061

IUPAC2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide
SMILESO=C(CN1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C37H35FN6O9S/c38-34-26-17-22(5-4-21(26)16-29(45)35(34)43-19-32(48)41-54(43,51)52)53-15-12-39-31(47)18-42-13-10-20(11-14-42)23-6-7-27-33-24(23)2-1-3-25(33)37(50)44(27)28-8-9-30(46)40-36(28)49/h1-7,16-17,20,28,45H,8-15,18-19H2,(H,39,47)(H,41,48)(H,40,46,49)
InChIKeyAXHBJJWSRDHTGA-UHFFFAOYSA-N
MW758.78 g/mol
LogP2.16
Rot. Bonds9

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide

2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide (PubChem CID 156507061) has the molecular formula C37H35FN6O9S and a molecular weight of 758.78 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide
PubChem CID156507061
Molecular FormulaC37H35FN6O9S
Molecular Weight758.78 g/mol
Exact Mass758.22
IUPAC Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide
SMILESO=C(CN1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C37H35FN6O9S/c38-34-26-17-22(5-4-21(26)16-29(45)35(34)43-19-32(48)41-54(43,51)52)53-15-12-39-31(47)18-42-13-10-20(11-14-42)23-6-7-27-33-24(23)2-1-3-25(33)37(50)44(27)28-8-9-30(46)40-36(28)49/h1-7,16-17,20,28,45H,8-15,18-19H2,(H,39,47)(H,41,48)(H,40,46,49)
InChIKeyAXHBJJWSRDHTGA-UHFFFAOYSA-N
XLogP2.16
TPSA194.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.78
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide?
The IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide (CID 156507061) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide.
What is the SMILES notation for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide?
The canonical SMILES for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide is O=C(CN1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1)NCCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide?
The InChIKey is AXHBJJWSRDHTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O9S/c38-34-26-17-22(5-4-21(26)16-29(45)35(34)43-19-32(48)41-54(43,51)52)53-15-12-39-31(47)18-42-13-10-20(11-14-42)23-6-7-27-33-24(23)2-1-3-25(33)37(50)44(27)28-8-9-30(46)40-36(28)49/h1-7,16-17,20,28,45H,8-15,18-19H2,(H,39,47)(H,41,48)(H,40,46,49).
What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide?
2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide has a molecular weight of 758.78 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 156507061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).