N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide

C54H67N9O8 — CID 168969932

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide (PubChem CID 168969932) has the molecular formula C54H67N9O8 and a molecular weight of 970.18 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide
• PubChem CID: 168969932
• Molecular Formula: C54H67N9O8
• Molecular Weight: 970.18 g/mol
• Exact Mass: 969.51
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCCOCCOCCOCCCCCCOc4cccc(Cc5cccc(NC6(c7nc(-c8ccncc8)n[nH]7)CCNCC6)c5)c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C54H67N9O8/c64-48(57-46-16-10-15-44-45(46)38-63(52(44)67)47-18-19-49(65)58-51(47)66)17-4-3-6-29-69-32-34-70-33-31-68-28-5-1-2-7-30-71-43-14-9-12-40(37-43)35-39-11-8-13-42(36-39)60-54(22-26-56-27-23-54)53-59-50(61-62-53)41-20-24-55-25-21-41/h8-16,20-21,24-25,36-37,47,56,60H,1-7,17-19,22-23,26-35,38H2,(H,57,64)(H,58,65,66)(H,59,61,62)
• InChIKey: NELVUDAGFXWYME-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 211.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.18
LogP ≤ 5	7.10
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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide (CID 168969932) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide.

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

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCOCCOCCOCCCCCCOc4cccc(Cc5cccc(NC6(c7nc(-c8ccncc8)n[nH]7)CCNCC6)c5)c4)cccc3C2=O)C(=O)N1.

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

The InChIKey is NELVUDAGFXWYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N9O8/c64-48(57-46-16-10-15-44-45(46)38-63(52(44)67)47-18-19-49(65)58-51(47)66)17-4-3-6-29-69-32-34-70-33-31-68-28-5-1-2-7-30-71-43-14-9-12-40(37-43)35-39-11-8-13-42(36-39)60-54(22-26-56-27-23-54)53-59-50(61-62-53)41-20-24-55-25-21-41/h8-16,20-21,24-25,36-37,47,56,60H,1-7,17-19,22-23,26-35,38H2,(H,57,64)(H,58,65,66)(H,59,61,62).

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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide has a molecular weight of 970.18 g/mol, XLogP of 7.10, 28 rotatable bonds, 5 hydrogen bond donors, and 13 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]-6-[2-[2-[6-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanamide is sourced from PubChem (CID 168969932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).