N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C49H55N13O6 — CID 164593000

About N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164593000) has the molecular formula C49H55N13O6 and a molecular weight of 922.06 g/mol. Its IUPAC name is N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164593000
• Molecular Formula: C49H55N13O6
• Molecular Weight: 922.06 g/mol
• Exact Mass: 921.44
• IUPAC Name: N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: Cn1c(CNc2cccc(C(=O)NCc3cccc(OCCCCCCCn4cc(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c3)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C49H55N13O6/c1-60-43(57-58-46(60)41-22-23-50-32-53-41)29-51-35-15-10-13-34(27-35)47(65)52-28-33-12-9-16-37(26-33)68-25-8-4-2-3-7-24-61-30-36(56-59-61)14-5-6-19-44(63)54-40-18-11-17-38-39(40)31-62(49(38)67)42-20-21-45(64)55-48(42)66/h9-13,15-18,22-23,26-27,30,32,42,51H,2-8,14,19-21,24-25,28-29,31H2,1H3,(H,52,65)(H,54,63)(H,55,64,66)
• InChIKey: PMYDLHMKZJMAON-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 233.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164593000) is N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3cccc(OCCCCCCCn4cc(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c3)c2)nnc1-c1ccncn1.

What is the InChIKey of N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is PMYDLHMKZJMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N13O6/c1-60-43(57-58-46(60)41-22-23-50-32-53-41)29-51-35-15-10-13-34(27-35)47(65)52-28-33-12-9-16-37(26-33)68-25-8-4-2-3-7-24-61-30-36(56-59-61)14-5-6-19-44(63)54-40-18-11-17-38-39(40)31-62(49(38)67)42-20-21-45(64)55-48(42)66/h9-13,15-18,22-23,26-27,30,32,42,51H,2-8,14,19-21,24-25,28-29,31H2,1H3,(H,52,65)(H,54,63)(H,55,64,66).

What are the key properties of N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 922.06 g/mol, XLogP of 5.55, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[7-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]triazol-1-yl]heptoxy]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164593000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).