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

C44H41FN6O9S — CID 156507615

IUPAC2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-phenylmethoxy-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(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C44H41FN6O9S/c45-41-33-22-29(10-9-28(33)21-36(60-25-26-5-2-1-3-6-26)42(41)50-24-39(54)48-61(50,57)58)59-20-17-46-38(53)23-49-18-15-27(16-19-49)30-11-12-34-40-31(30)7-4-8-32(40)44(56)51(34)35-13-14-37(52)47-43(35)55/h1-12,21-22,27,35H,13-20,23-25H2,(H,46,53)(H,48,54)(H,47,52,55)
InChIKeyMLYWPVABLVVCOO-UHFFFAOYSA-N
MW848.91 g/mol
LogP4.03
Rot. Bonds12

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-phenylmethoxy-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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide (PubChem CID 156507615) has the molecular formula C44H41FN6O9S and a molecular weight of 848.91 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-phenylmethoxy-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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide
PubChem CID156507615
Molecular FormulaC44H41FN6O9S
Molecular Weight848.91 g/mol
Exact Mass848.26
IUPAC Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-phenylmethoxy-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(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C44H41FN6O9S/c45-41-33-22-29(10-9-28(33)21-36(60-25-26-5-2-1-3-6-26)42(41)50-24-39(54)48-61(50,57)58)59-20-17-46-38(53)23-49-18-15-27(16-19-49)30-11-12-34-40-31(30)7-4-8-32(40)44(56)51(34)35-13-14-37(52)47-43(35)55/h1-12,21-22,27,35H,13-20,23-25H2,(H,46,53)(H,48,54)(H,47,52,55)
InChIKeyMLYWPVABLVVCOO-UHFFFAOYSA-N
XLogP4.03
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.91
LogP ≤ 54.03
H-Bond Donors ≤ 53
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-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide (CID 156507615) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-N-[2-[8-fluoro-6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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(OCc3ccccc3)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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide?
The InChIKey is MLYWPVABLVVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41FN6O9S/c45-41-33-22-29(10-9-28(33)21-36(60-25-26-5-2-1-3-6-26)42(41)50-24-39(54)48-61(50,57)58)59-20-17-46-38(53)23-49-18-15-27(16-19-49)30-11-12-34-40-31(30)7-4-8-32(40)44(56)51(34)35-13-14-37(52)47-43(35)55/h1-12,21-22,27,35H,13-20,23-25H2,(H,46,53)(H,48,54)(H,47,52,55).
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-phenylmethoxy-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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide has a molecular weight of 848.91 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 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-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 156507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).