4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide

C34H36BrN7O7 — CID 170979247

About 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide (PubChem CID 170979247) has the molecular formula C34H36BrN7O7 and a molecular weight of 734.61 g/mol. Its IUPAC name is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide
• PubChem CID: 170979247
• Molecular Formula: C34H36BrN7O7
• Molecular Weight: 734.61 g/mol
• Exact Mass: 733.19
• IUPAC Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N(C)CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C34H36BrN7O7/c1-39-17-21(15-22(18-39)37-24-16-36-41(3)34(48)29(24)35)19-7-9-20(10-8-19)31(45)40(2)13-14-49-26-6-4-5-23-28(26)33(47)42(32(23)46)25-11-12-27(43)38-30(25)44/h4-10,16,21-22,25,37H,11-15,17-18H2,1-3H3,(H,38,43,44)
• InChIKey: CXWYBCAWQWVUBV-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide?

The IUPAC name of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide (CID 170979247) is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide.

What is the SMILES notation for 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide?

The canonical SMILES for 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N(C)CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1.

What is the InChIKey of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide?

The InChIKey is CXWYBCAWQWVUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN7O7/c1-39-17-21(15-22(18-39)37-24-16-36-41(3)34(48)29(24)35)19-7-9-20(10-8-19)31(45)40(2)13-14-49-26-6-4-5-23-28(26)33(47)42(32(23)46)25-11-12-27(43)38-30(25)44/h4-10,16,21-22,25,37H,11-15,17-18H2,1-3H3,(H,38,43,44).

What are the key properties of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide?

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide has a molecular weight of 734.61 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-N-methylbenzamide is sourced from PubChem (CID 170979247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).