N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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

C46H51N9O5 — CID 164848207

About N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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]amino]methyl]-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 164848207) has the molecular formula C46H51N9O5 and a molecular weight of 809.97 g/mol. Its IUPAC name is N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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]amino]methyl]-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: 164848207
• Molecular Formula: C46H51N9O5
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.40
• IUPAC Name: N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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)NCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C46H51N9O5/c1-5-27-21-32-34(46(2,3)43-41(42(32)58)31-10-9-28(47-4)22-36(31)50-43)23-38(27)54-15-13-29(14-16-54)53-19-17-52(18-20-53)25-40(57)49-26-48-35-8-6-7-30-33(35)24-55(45(30)60)37-11-12-39(56)51-44(37)59/h6-10,21-23,29,37,48,50H,5,11-20,24-26H2,1-3H3,(H,49,57)(H,51,56,59)
• InChIKey: ZAQQWVYAFYKXQA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 154.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
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]amino]methyl]-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]amino]methyl]-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 164848207) is N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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]amino]methyl]-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]amino]methyl]-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)NCNc5cccc6c5CN(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]amino]methyl]-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 ZAQQWVYAFYKXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N9O5/c1-5-27-21-32-34(46(2,3)43-41(42(32)58)31-10-9-28(47-4)22-36(31)50-43)23-38(27)54-15-13-29(14-16-54)53-19-17-52(18-20-53)25-40(57)49-26-48-35-8-6-7-30-33(35)24-55(45(30)60)37-11-12-39(56)51-44(37)59/h6-10,21-23,29,37,48,50H,5,11-20,24-26H2,1-3H3,(H,49,57)(H,51,56,59).

What are the key properties of N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-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]amino]methyl]-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 809.97 g/mol, XLogP of 4.68, 9 rotatable bonds, 4 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]amino]methyl]-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 164848207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).