N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide

C46H50N8O5S — CID 164848245

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 164848245) has the molecular formula C46H50N8O5S and a molecular weight of 827.02 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide
• PubChem CID: 164848245
• Molecular Formula: C46H50N8O5S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.36
• IUPAC Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide
• SMILES: [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(CC(=O)NCSc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C46H50N8O5S/c1-5-27-21-32-34(46(2,3)43-41(42(32)57)31-10-9-28(47-4)22-35(31)49-43)23-37(27)53-15-13-29(14-16-53)52-19-17-51(18-20-52)25-40(56)48-26-60-38-8-6-7-30-33(38)24-54(45(30)59)36-11-12-39(55)50-44(36)58/h6-10,21-23,29,36,49H,5,11-20,24-26H2,1-3H3,(H,48,56)(H,50,55,58)
• InChIKey: UJRFQENIFFJHHT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 142.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide?

The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide (CID 164848245) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(CC(=O)NCSc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.

What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide?

The InChIKey is UJRFQENIFFJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O5S/c1-5-27-21-32-34(46(2,3)43-41(42(32)57)31-10-9-28(47-4)22-35(31)49-43)23-37(27)53-15-13-29(14-16-53)52-19-17-51(18-20-52)25-40(56)48-26-60-38-8-6-7-30-33(38)24-54(45(30)59)36-11-12-39(55)50-44(36)58/h6-10,21-23,29,36,49H,5,11-20,24-26H2,1-3H3,(H,48,56)(H,50,55,58).

What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide?

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 827.02 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 164848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).