4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide

C45H53BrN8O6 — CID 170979057

About 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide (PubChem CID 170979057) has the molecular formula C45H53BrN8O6 and a molecular weight of 881.87 g/mol. Its IUPAC name is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide
• PubChem CID: 170979057
• Molecular Formula: C45H53BrN8O6
• Molecular Weight: 881.87 g/mol
• Exact Mass: 880.33
• IUPAC Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)CCCN(C)c3ccc(CCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1
• InChI: InChI=1S/C45H53BrN8O6/c1-50-26-32(24-33(27-50)48-37-25-47-53(4)45(59)41(37)46)30-13-15-31(16-14-30)43(57)52(3)22-7-21-51(2)34-17-11-29(12-18-34)8-6-23-60-39-10-5-9-35-36(39)28-54(44(35)58)38-19-20-40(55)49-42(38)56/h5,9-18,25,32-33,38,48H,6-8,19-24,26-28H2,1-4H3,(H,49,55,56)/t32-,33+,38?/m0/s1
• InChIKey: SNGLDKQROCVRKO-DJHSEENMSA-N
• XLogP: 4.81
• TPSA: 149.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.87
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide?

The IUPAC name of 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide (CID 170979057) is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide?

The canonical SMILES for 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)CCCN(C)c3ccc(CCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1.

What is the InChIKey of 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide?

The InChIKey is SNGLDKQROCVRKO-DJHSEENMSA-N. The full InChI is InChI=1S/C45H53BrN8O6/c1-50-26-32(24-33(27-50)48-37-25-47-53(4)45(59)41(37)46)30-13-15-31(16-14-30)43(57)52(3)22-7-21-51(2)34-17-11-29(12-18-34)8-6-23-60-39-10-5-9-35-36(39)28-54(44(35)58)38-19-20-40(55)49-42(38)56/h5,9-18,25,32-33,38,48H,6-8,19-24,26-28H2,1-4H3,(H,49,55,56)/t32-,33+,38?/m0/s1.

What are the key properties of 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide?

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide has a molecular weight of 881.87 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]-N-methylanilino]propyl]-N-methylbenzamide is sourced from PubChem (CID 170979057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).