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

C34H37BrN8O6 — CID 170978505

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

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide (PubChem CID 170978505) has the molecular formula C34H37BrN8O6 and a molecular weight of 733.62 g/mol. Its IUPAC name is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide
• PubChem CID: 170978505
• Molecular Formula: C34H37BrN8O6
• Molecular Weight: 733.62 g/mol
• Exact Mass: 732.20
• IUPAC Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C34H37BrN8O6/c1-41-17-21(15-22(18-41)39-25-16-38-42(2)34(49)29(25)35)19-7-9-20(10-8-19)30(45)37-14-4-13-36-24-6-3-5-23-28(24)33(48)43(32(23)47)26-11-12-27(44)40-31(26)46/h3,5-10,16,21-22,26,36,39H,4,11-15,17-18H2,1-2H3,(H,37,45)(H,40,44,46)
• InChIKey: QTVOYSJIOMMARL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.62
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide (CID 170978505) is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide.

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

The canonical SMILES for 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)NCCCNc3cccc4c3C(=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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide?

The InChIKey is QTVOYSJIOMMARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN8O6/c1-41-17-21(15-22(18-41)39-25-16-38-42(2)34(49)29(25)35)19-7-9-20(10-8-19)30(45)37-14-4-13-36-24-6-3-5-23-28(24)33(48)43(32(23)47)26-11-12-27(44)40-31(26)46/h3,5-10,16,21-22,26,36,39H,4,11-15,17-18H2,1-2H3,(H,37,45)(H,40,44,46).

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

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide has a molecular weight of 733.62 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]benzamide is sourced from PubChem (CID 170978505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).