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

C45H52BrN9O6 — CID 170978835

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

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide (PubChem CID 170978835) has the molecular formula C45H52BrN9O6 and a molecular weight of 894.87 g/mol. Its IUPAC name is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide
• PubChem CID: 170978835
• Molecular Formula: C45H52BrN9O6
• Molecular Weight: 894.87 g/mol
• Exact Mass: 893.32
• IUPAC Name: 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N(C)CCCN(C)c3ccc(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1
• InChI: InChI=1S/C45H52BrN9O6/c1-51-26-31(23-33(27-51)49-37-25-48-54(4)45(61)40(37)46)29-10-12-30(13-11-29)42(58)53(3)22-6-21-52(2)34-15-8-28(9-16-34)7-5-20-47-32-14-17-35-36(24-32)44(60)55(43(35)59)38-18-19-39(56)50-41(38)57/h8-17,24-25,31,33,38,47,49H,5-7,18-23,26-27H2,1-4H3,(H,50,56,57)
• InChIKey: KIDJOEFGCMGKHO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 169.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.87
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide (CID 170978835) is 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide.

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

The canonical SMILES for 4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N(C)CCCN(C)c3ccc(CCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1.

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

The InChIKey is KIDJOEFGCMGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52BrN9O6/c1-51-26-31(23-33(27-51)49-37-25-48-54(4)45(61)40(37)46)29-10-12-30(13-11-29)42(58)53(3)22-6-21-52(2)34-15-8-28(9-16-34)7-5-20-47-32-14-17-35-36(24-32)44(60)55(43(35)59)38-18-19-39(56)50-41(38)57/h8-17,24-25,31,33,38,47,49H,5-7,18-23,26-27H2,1-4H3,(H,50,56,57).

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

4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide has a molecular weight of 894.87 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]-N-methylanilino]propyl]-N-methylbenzamide is sourced from PubChem (CID 170978835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).