N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide

C64H88N8O9 — CID 170005247

About N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide

N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide (PubChem CID 170005247) has the molecular formula C64H88N8O9 and a molecular weight of 1113.45 g/mol. Its IUPAC name is N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide
• PubChem CID: 170005247
• Molecular Formula: C64H88N8O9
• Molecular Weight: 1113.45 g/mol
• Exact Mass: 1112.67
• IUPAC Name: N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide
• SMILES: C=C(NC(c1ccncc1)C(CC)C(C)CC)C1(Nc2cccc(C(=O)NCc3ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c2)CCN(C)CC1
• InChI: InChI=1S/C64H88N8O9/c1-6-46(3)53(7-2)60(49-28-32-65-33-29-49)67-47(4)64(30-34-71(5)35-31-64)70-51-18-15-17-50(43-51)61(75)66-44-48-22-24-52(25-23-48)81-38-14-9-8-12-36-78-39-41-80-42-40-79-37-13-10-11-21-58(73)68-56-20-16-19-54-55(56)45-72(63(54)77)57-26-27-59(74)69-62(57)76/h15-20,22-25,28-29,32-33,43,46,53,57,60,67,70H,4,6-14,21,26-27,30-31,34-42,44-45H2,1-3,5H3,(H,66,75)(H,68,73)(H,69,74,76)
• InChIKey: KGENRPFXHCHTBI-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 201.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.45
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide?

The IUPAC name of N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide (CID 170005247) is N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide is C=C(NC(c1ccncc1)C(CC)C(C)CC)C1(Nc2cccc(C(=O)NCc3ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c2)CCN(C)CC1.

What is the InChIKey of N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide?

The InChIKey is KGENRPFXHCHTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88N8O9/c1-6-46(3)53(7-2)60(49-28-32-65-33-29-49)67-47(4)64(30-34-71(5)35-31-64)70-51-18-15-17-50(43-51)61(75)66-44-48-22-24-52(25-23-48)81-38-14-9-8-12-36-78-39-41-80-42-40-79-37-13-10-11-21-58(73)68-56-20-16-19-54-55(56)45-72(63(54)77)57-26-27-59(74)69-62(57)76/h15-20,22-25,28-29,32-33,43,46,53,57,60,67,70H,4,6-14,21,26-27,30-31,34-42,44-45H2,1-3,5H3,(H,66,75)(H,68,73)(H,69,74,76).

What are the key properties of N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide?

N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide has a molecular weight of 1113.45 g/mol, XLogP of 9.75, 35 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]methyl]-3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzamide is sourced from PubChem (CID 170005247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).