2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione

C46H60N6O9 — CID 167499492

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 167499492) has the molecular formula C46H60N6O9 and a molecular weight of 841.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 167499492
• Molecular Formula: C46H60N6O9
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.44
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CCO/N=C(\CC)C1=C(O)CC(c2ccc(OCCOCCN3CCC(CCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1=O
• InChI: InChI=1S/C46H60N6O9/c1-3-38(48-61-4-2)43-40(53)28-33(29-41(43)54)32-7-10-35(11-8-32)60-27-26-59-25-24-50-18-15-31(16-19-50)6-5-17-49-20-22-51(23-21-49)34-9-12-36-37(30-34)46(58)52(45(36)57)39-13-14-42(55)47-44(39)56/h7-12,30-31,33,39,53H,3-6,13-29H2,1-2H3,(H,47,55,56)/b48-38+
• InChIKey: DCMSLMGMHMMCBN-VRPJDWIJSA-N
• XLogP: 4.86
• TPSA: 170.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione (CID 167499492) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione is CCO/N=C(\CC)C1=C(O)CC(c2ccc(OCCOCCN3CCC(CCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is DCMSLMGMHMMCBN-VRPJDWIJSA-N. The full InChI is InChI=1S/C46H60N6O9/c1-3-38(48-61-4-2)43-40(53)28-33(29-41(43)54)32-7-10-35(11-8-32)60-27-26-59-25-24-50-18-15-31(16-19-50)6-5-17-49-20-22-51(23-21-49)34-9-12-36-37(30-34)46(58)52(45(36)57)39-13-14-42(55)47-44(39)56/h7-12,30-31,33,39,53H,3-6,13-29H2,1-2H3,(H,47,55,56)/b48-38+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 841.02 g/mol, XLogP of 4.86, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167499492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).