N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

C55H67N11O8 — CID 170007808

About N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide

N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (PubChem CID 170007808) has the molecular formula C55H67N11O8 and a molecular weight of 1010.21 g/mol. Its IUPAC name is N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• PubChem CID: 170007808
• Molecular Formula: C55H67N11O8
• Molecular Weight: 1010.21 g/mol
• Exact Mass: 1009.52
• IUPAC Name: N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide
• SMILES: CC(NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C)CC2)c1)c1cccc(OCCCCCOCCCOCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C55H67N11O8/c1-38(57-51(69)41-10-6-11-43(33-41)60-55(19-23-63(2)24-20-55)54-59-50(61-62-54)39-17-21-56-22-18-39)40-9-7-12-45(35-40)74-32-5-3-4-29-72-30-8-31-73-37-49(68)65-27-25-64(26-28-65)44-13-14-46-42(34-44)36-66(53(46)71)47-15-16-48(67)58-52(47)70/h6-7,9-14,17-18,21-22,33-35,38,47,60H,3-5,8,15-16,19-20,23-32,36-37H2,1-2H3,(H,57,69)(H,58,67,70)(H,59,61,62)
• InChIKey: PBMVGHPIFDONQL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 216.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.21
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
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 N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide (CID 170007808) is N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is CC(NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C)CC2)c1)c1cccc(OCCCCCOCCCOCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

The InChIKey is PBMVGHPIFDONQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N11O8/c1-38(57-51(69)41-10-6-11-43(33-41)60-55(19-23-63(2)24-20-55)54-59-50(61-62-54)39-17-21-56-22-18-39)40-9-7-12-45(35-40)74-32-5-3-4-29-72-30-8-31-73-37-49(68)65-27-25-64(26-28-65)44-13-14-46-42(34-44)36-66(53(46)71)47-15-16-48(67)58-52(47)70/h6-7,9-14,17-18,21-22,33-35,38,47,60H,3-5,8,15-16,19-20,23-32,36-37H2,1-2H3,(H,57,69)(H,58,67,70)(H,59,61,62).

What are the key properties of N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide?

N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide has a molecular weight of 1010.21 g/mol, XLogP of 5.47, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[5-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[[1-methyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 170007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).