8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C48H56N8O4 — CID 155400526

About 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 155400526) has the molecular formula C48H56N8O4 and a molecular weight of 809.03 g/mol. Its IUPAC name is 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 155400526
• Molecular Formula: C48H56N8O4
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.44
• IUPAC Name: 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CCc1cc2c(cc1N1CCC(N3CCN(CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C48H56N8O4/c1-4-31-26-35-37(48(2,3)45-43(44(35)58)34-12-11-30(28-49)25-39(34)51-45)27-41(31)55-19-15-32(16-20-55)54-23-21-53(22-24-54)18-7-5-6-17-50-38-10-8-9-33-36(38)29-56(47(33)60)40-13-14-42(57)52-46(40)59/h8-12,25-27,32,40,50-51H,4-7,13-24,29H2,1-3H3,(H,52,57,59)
• InChIKey: OVCSWAWTTJOGKT-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 155400526) is 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

What is the SMILES notation for 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The canonical SMILES for 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCN(CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

What is the InChIKey of 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is OVCSWAWTTJOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N8O4/c1-4-31-26-35-37(48(2,3)45-43(44(35)58)34-12-11-30(28-49)25-39(34)51-45)27-41(31)55-19-15-32(16-20-55)54-23-21-53(22-24-54)18-7-5-6-17-50-38-10-8-9-33-36(38)29-56(47(33)60)40-13-14-42(57)52-46(40)59/h8-12,25-27,32,40,50-51H,4-7,13-24,29H2,1-3H3,(H,52,57,59).

What are the key properties of 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 809.03 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 155400526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).