4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

C56H70N10O9 — CID 175915541

About 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 175915541) has the molecular formula C56H70N10O9 and a molecular weight of 1027.24 g/mol. Its IUPAC name is 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 175915541
• Molecular Formula: C56H70N10O9
• Molecular Weight: 1027.24 g/mol
• Exact Mass: 1026.53
• IUPAC Name: 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• SMILES: CCc1c(C(N)=O)ccc(-c2cccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)c1NC1(c2nc(-c3ccncc3)n[nH]2)CCNCC1
• InChI: InChI=1S/C56H70N10O9/c1-2-41-43(51(57)69)18-17-42(50(41)63-56(23-27-59-28-24-56)55-62-52(64-65-55)38-21-25-58-26-22-38)39-12-10-13-40(36-39)75-31-9-4-3-7-29-72-32-34-74-35-33-73-30-8-5-6-16-48(67)60-46-15-11-14-44-45(46)37-66(54(44)71)47-19-20-49(68)61-53(47)70/h10-15,17-18,21-22,25-26,36,47,59,63H,2-9,16,19-20,23-24,27-35,37H2,1H3,(H2,57,69)(H,60,67)(H,61,68,70)(H,62,64,65)
• InChIKey: AHYWOSXPUFXWGI-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 254.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.24
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 175915541) is 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

What is the SMILES notation for 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is CCc1c(C(N)=O)ccc(-c2cccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)c1NC1(c2nc(-c3ccncc3)n[nH]2)CCNCC1.

What is the InChIKey of 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The InChIKey is AHYWOSXPUFXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N10O9/c1-2-41-43(51(57)69)18-17-42(50(41)63-56(23-27-59-28-24-56)55-62-52(64-65-55)38-21-25-58-26-22-38)39-12-10-13-40(36-39)75-31-9-4-3-7-29-72-32-34-74-35-33-73-30-8-5-6-16-48(67)60-46-15-11-14-44-45(46)37-66(54(44)71)47-19-20-49(68)61-53(47)70/h10-15,17-18,21-22,25-26,36,47,59,63H,2-9,16,19-20,23-24,27-35,37H2,1H3,(H2,57,69)(H,60,67)(H,61,68,70)(H,62,64,65).

What are the key properties of 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 1027.24 g/mol, XLogP of 6.83, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]-2-ethyl-3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 175915541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).