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

C42H37FN6O8S — CID 156507519

IUPAC2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cccc4c(C5CCN(CC(=O)Nc6ccc7c(F)c(N8CC(=O)NS8(=O)=O)c(OCc8ccccc8)cc7c6)CC5)ccc2c34)C(=O)N1
InChIInChI=1S/C42H37FN6O8S/c43-39-29-10-9-27(19-26(29)20-34(57-23-24-5-2-1-3-6-24)40(39)48-22-37(52)46-58(48,55)56)44-36(51)21-47-17-15-25(16-18-47)28-11-12-32-38-30(28)7-4-8-31(38)42(54)49(32)33-13-14-35(50)45-41(33)53/h1-12,19-20,25,33H,13-18,21-23H2,(H,44,51)(H,46,52)(H,45,50,53)
InChIKeyXTDMYOQEUAYICO-UHFFFAOYSA-N
MW804.86 g/mol
LogP4.48
Rot. Bonds9

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

2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 156507519) has the molecular formula C42H37FN6O8S and a molecular weight of 804.86 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
PubChem CID156507519
Molecular FormulaC42H37FN6O8S
Molecular Weight804.86 g/mol
Exact Mass804.24
IUPAC Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cccc4c(C5CCN(CC(=O)Nc6ccc7c(F)c(N8CC(=O)NS8(=O)=O)c(OCc8ccccc8)cc7c6)CC5)ccc2c34)C(=O)N1
InChIInChI=1S/C42H37FN6O8S/c43-39-29-10-9-27(19-26(29)20-34(57-23-24-5-2-1-3-6-24)40(39)48-22-37(52)46-58(48,55)56)44-36(51)21-47-17-15-25(16-18-47)28-11-12-32-38-30(28)7-4-8-31(38)42(54)49(32)33-13-14-35(50)45-41(33)53/h1-12,19-20,25,33H,13-18,21-23H2,(H,44,51)(H,46,52)(H,45,50,53)
InChIKeyXTDMYOQEUAYICO-UHFFFAOYSA-N
XLogP4.48
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.86
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]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-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 156507519) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]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-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The canonical SMILES for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is O=C1CCC(N2C(=O)c3cccc4c(C5CCN(CC(=O)Nc6ccc7c(F)c(N8CC(=O)NS8(=O)=O)c(OCc8ccccc8)cc7c6)CC5)ccc2c34)C(=O)N1.
What is the InChIKey of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The InChIKey is XTDMYOQEUAYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN6O8S/c43-39-29-10-9-27(19-26(29)20-34(57-23-24-5-2-1-3-6-24)40(39)48-22-37(52)46-58(48,55)56)44-36(51)21-47-17-15-25(16-18-47)28-11-12-32-38-30(28)7-4-8-31(38)42(54)49(32)33-13-14-35(50)45-41(33)53/h1-12,19-20,25,33H,13-18,21-23H2,(H,44,51)(H,46,52)(H,45,50,53).
What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 804.86 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 156507519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).