N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C46H53N9O8 — CID 164592983

About N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164592983) has the molecular formula C46H53N9O8 and a molecular weight of 859.99 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164592983
• Molecular Formula: C46H53N9O8
• Molecular Weight: 859.99 g/mol
• Exact Mass: 859.40
• IUPAC Name: N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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(OCCCCCOCCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C46H53N9O8/c1-31(50-44(57)33-11-6-12-34(26-33)48-28-41-52-53-43(54(41)2)38-18-19-47-30-49-38)32-10-7-13-35(27-32)62-23-5-3-4-20-60-21-9-22-61-24-25-63-40-15-8-14-36-37(40)29-55(46(36)59)39-16-17-42(56)51-45(39)58/h6-8,10-15,18-19,26-27,30-31,39,48H,3-5,9,16-17,20-25,28-29H2,1-2H3,(H,50,57)(H,51,56,58)/t31-,39?/m1/s1
• InChIKey: BHWOBNNKWHEJBT-DDAOKAKDSA-N
• XLogP: 5.19
• TPSA: 201.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
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-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164592983) is N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]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(OCCCCCOCCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is BHWOBNNKWHEJBT-DDAOKAKDSA-N. The full InChI is InChI=1S/C46H53N9O8/c1-31(50-44(57)33-11-6-12-34(26-33)48-28-41-52-53-43(54(41)2)38-18-19-47-30-49-38)32-10-7-13-35(27-32)62-23-5-3-4-20-60-21-9-22-61-24-25-63-40-15-8-14-36-37(40)29-55(46(36)59)39-16-17-42(56)51-45(39)58/h6-8,10-15,18-19,26-27,30-31,39,48H,3-5,9,16-17,20-25,28-29H2,1-2H3,(H,50,57)(H,51,56,58)/t31-,39?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 859.99 g/mol, XLogP of 5.19, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propoxy]pentoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164592983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).