2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

C45H46N8O6 — CID 164848237

About 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (PubChem CID 164848237) has the molecular formula C45H46N8O6 and a molecular weight of 794.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
• PubChem CID: 164848237
• Molecular Formula: C45H46N8O6
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C45H46N8O6/c1-5-25-20-32-33(45(2,3)41-39(40(32)56)30-9-6-26(46-4)22-34(30)48-41)23-36(25)51-14-12-28(13-15-51)50-16-18-52(19-17-50)38(55)24-47-27-7-8-29-31(21-27)44(59)53(43(29)58)35-10-11-37(54)49-42(35)57/h6-9,20-23,28,35,47-48H,5,10-19,24H2,1-3H3,(H,49,54,57)
• InChIKey: WQXMRKZIVUCZMZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 159.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	4.78
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (CID 164848237) is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.

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

The InChIKey is WQXMRKZIVUCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O6/c1-5-25-20-32-33(45(2,3)41-39(40(32)56)30-9-6-26(46-4)22-34(30)48-41)23-36(25)51-14-12-28(13-15-51)50-16-18-52(19-17-50)38(55)24-47-27-7-8-29-31(21-27)44(59)53(43(29)58)35-10-11-37(54)49-42(35)57/h6-9,20-23,28,35,47-48H,5,10-19,24H2,1-3H3,(H,49,54,57).

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

2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione has a molecular weight of 794.91 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 164848237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).