N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C53H67N11O9 — CID 164592933

About N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164592933) has the molecular formula C53H67N11O9 and a molecular weight of 1002.19 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164592933
• Molecular Formula: C53H67N11O9
• Molecular Weight: 1002.19 g/mol
• Exact Mass: 1001.51
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)CC2)c1
• InChI: InChI=1S/C53H67N11O9/c1-37(57-51(67)39-10-7-11-41(31-39)55-34-47-59-60-50(61(47)2)45-17-19-54-36-56-45)38-9-8-12-43(33-38)73-25-6-4-3-5-24-70-27-29-72-30-28-71-26-18-49(66)63-22-20-62(21-23-63)42-13-14-44-40(32-42)35-64(53(44)69)46-15-16-48(65)58-52(46)68/h7-14,17,19,31-33,36-37,46,53,55,69H,3-6,15-16,18,20-30,34-35H2,1-2H3,(H,57,67)(H,58,65,68)/t37-,46?,53?/m1/s1
• InChIKey: VEYPLKLDYJSRFO-HLTOOGCCSA-N
• XLogP: 4.71
• TPSA: 227.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.19
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164592933) is N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4O)CC2)c1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is VEYPLKLDYJSRFO-HLTOOGCCSA-N. The full InChI is InChI=1S/C53H67N11O9/c1-37(57-51(67)39-10-7-11-41(31-39)55-34-47-59-60-50(61(47)2)45-17-19-54-36-56-45)38-9-8-12-43(33-38)73-25-6-4-3-5-24-70-27-29-72-30-28-71-26-18-49(66)63-22-20-62(21-23-63)42-13-14-44-40(32-42)35-64(53(44)69)46-15-16-48(65)58-52(46)68/h7-14,17,19,31-33,36-37,46,53,55,69H,3-6,15-16,18,20-30,34-35H2,1-2H3,(H,57,67)(H,58,65,68)/t37-,46?,53?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 1002.19 g/mol, XLogP of 4.71, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164592933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).