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

C48H53N7O6 — CID 155388273

About 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 155388273) has the molecular formula C48H53N7O6 and a molecular weight of 823.99 g/mol. Its IUPAC name is 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 155388273
• Molecular Formula: C48H53N7O6
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.41
• IUPAC Name: 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCCCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C48H53N7O6/c1-4-30-25-36-37(48(2,3)45-43(44(36)58)35-10-8-29(27-49)23-38(35)50-45)26-40(30)53-16-14-32(15-17-53)52-18-20-54(21-19-52)42(57)7-5-6-22-61-33-9-11-34-31(24-33)28-55(47(34)60)39-12-13-41(56)51-46(39)59/h8-11,23-26,32,39,50H,4-7,12-22,28H2,1-3H3,(H,51,56,59)
• InChIKey: UCSUTBGMNUSQNS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 159.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
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-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 155388273) is 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCCCOc4ccc5c(c4)CN(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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is UCSUTBGMNUSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O6/c1-4-30-25-36-37(48(2,3)45-43(44(36)58)35-10-8-29(27-49)23-38(35)50-45)26-40(30)53-16-14-32(15-17-53)52-18-20-54(21-19-52)42(57)7-5-6-22-61-33-9-11-34-31(24-33)28-55(47(34)60)39-12-13-41(56)51-46(39)59/h8-11,23-26,32,39,50H,4-7,12-22,28H2,1-3H3,(H,51,56,59).

What are the key properties of 8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 823.99 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 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-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 155388273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).