4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide

C41H46BrN7O7 — CID 170978713

About 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide (PubChem CID 170978713) has the molecular formula C41H46BrN7O7 and a molecular weight of 828.76 g/mol. Its IUPAC name is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide
• PubChem CID: 170978713
• Molecular Formula: C41H46BrN7O7
• Molecular Weight: 828.76 g/mol
• Exact Mass: 827.26
• IUPAC Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)CCCCC#CCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C41H46BrN7O7/c1-46-24-28(22-29(25-46)44-31-23-43-48(3)41(55)36(31)42)26-14-16-27(17-15-26)38(52)47(2)20-9-7-5-4-6-8-10-21-56-33-13-11-12-30-35(33)40(54)49(39(30)53)32-18-19-34(50)45-37(32)51/h11-17,23,28-29,32,44H,5,7-10,18-22,24-25H2,1-3H3,(H,45,50,51)/t28-,29+,32?/m0/s1
• InChIKey: RXAAKJIXWDKDSX-QSVHXPHUSA-N
• XLogP: 3.95
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.76
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide?

The IUPAC name of 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide (CID 170978713) is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide?

The canonical SMILES for 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)CCCCC#CCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide?

The InChIKey is RXAAKJIXWDKDSX-QSVHXPHUSA-N. The full InChI is InChI=1S/C41H46BrN7O7/c1-46-24-28(22-29(25-46)44-31-23-43-48(3)41(55)36(31)42)26-14-16-27(17-15-26)38(52)47(2)20-9-7-5-4-6-8-10-21-56-33-13-11-12-30-35(33)40(54)49(39(30)53)32-18-19-34(50)45-37(32)51/h11-17,23,28-29,32,44H,5,7-10,18-22,24-25H2,1-3H3,(H,45,50,51)/t28-,29+,32?/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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide?

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide has a molecular weight of 828.76 g/mol, XLogP of 3.95, 13 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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylbenzamide is sourced from PubChem (CID 170978713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).