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

C46H51N9O5 — CID 155388288

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

2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide (PubChem CID 155388288) has the molecular formula C46H51N9O5 and a molecular weight of 809.97 g/mol. Its IUPAC name is 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide
• PubChem CID: 155388288
• Molecular Formula: C46H51N9O5
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.40
• IUPAC Name: 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide
• SMILES: CCc1cc2c(cc1N1CCC(N3CCN(CC(=O)NCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C46H51N9O5/c1-4-28-21-32-34(46(2,3)43-41(42(32)58)31-9-8-27(23-47)20-36(31)50-43)22-38(28)54-14-12-29(13-15-54)53-18-16-52(17-19-53)25-40(57)49-26-48-35-7-5-6-30-33(35)24-55(45(30)60)37-10-11-39(56)51-44(37)59/h5-9,20-22,29,37,48,50H,4,10-19,24-26H2,1-3H3,(H,49,57)(H,51,56,59)
• InChIKey: OSLZQULCQQQIIQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 173.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide?

The IUPAC name of 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide (CID 155388288) is 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide.

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

The canonical SMILES for 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide is CCc1cc2c(cc1N1CCC(N3CCN(CC(=O)NCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

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

The InChIKey is OSLZQULCQQQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N9O5/c1-4-28-21-32-34(46(2,3)43-41(42(32)58)31-9-8-27(23-47)20-36(31)50-43)22-38(28)54-14-12-29(13-15-54)53-18-16-52(17-19-53)25-40(57)49-26-48-35-7-5-6-30-33(35)24-55(45(30)60)37-10-11-39(56)51-44(37)59/h5-9,20-22,29,37,48,50H,4,10-19,24-26H2,1-3H3,(H,49,57)(H,51,56,59).

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

2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide has a molecular weight of 809.97 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]acetamide is sourced from PubChem (CID 155388288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).