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

C38H36BrN7O7 — CID 170979243

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

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 170979243) has the molecular formula C38H36BrN7O7 and a molecular weight of 782.65 g/mol. Its IUPAC name is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide
• PubChem CID: 170979243
• Molecular Formula: C38H36BrN7O7
• Molecular Weight: 782.65 g/mol
• Exact Mass: 781.19
• IUPAC Name: 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)c3ccc(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1
• InChI: InChI=1S/C38H36BrN7O7/c1-43-19-23(16-24(20-43)41-30-18-40-45(3)38(52)33(30)39)21-4-6-22(7-5-21)35(49)44(2)25-8-10-26(11-9-25)53-27-12-13-28-29(17-27)37(51)46(36(28)50)31-14-15-32(47)42-34(31)48/h4-13,17-18,23-24,31,41H,14-16,19-20H2,1-3H3,(H,42,47,48)/t23-,24+,31?/m0/s1
• InChIKey: VSIFFNYLHSSCHG-LXDWCAIISA-N
• XLogP: 3.91
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.65
LogP ≤ 5	3.91
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-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide?

The IUPAC name of 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide (CID 170979243) is 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide?

The canonical SMILES for 4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)c3ccc(Oc4ccc5c(c4)C(=O)N(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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide?

The InChIKey is VSIFFNYLHSSCHG-LXDWCAIISA-N. The full InChI is InChI=1S/C38H36BrN7O7/c1-43-19-23(16-24(20-43)41-30-18-40-45(3)38(52)33(30)39)21-4-6-22(7-5-21)35(49)44(2)25-8-10-26(11-9-25)53-27-12-13-28-29(17-27)37(51)46(36(28)50)31-14-15-32(47)42-34(31)48/h4-13,17-18,23-24,31,41H,14-16,19-20H2,1-3H3,(H,42,47,48)/t23-,24+,31?/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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide?

4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 782.65 g/mol, XLogP of 3.91, 8 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 170979243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).