4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H40BrN7O6 — CID 170979339

About 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170979339) has the molecular formula C39H40BrN7O6 and a molecular weight of 782.70 g/mol. Its IUPAC name is 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170979339
• Molecular Formula: C39H40BrN7O6
• Molecular Weight: 782.70 g/mol
• Exact Mass: 781.22
• IUPAC Name: 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN(Cc1ccc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)Cc1ccc(C2CC(Nc3cnn(C)c(=O)c3Br)CN(C)C2)cc1
• InChI: InChI=1S/C39H40BrN7O6/c1-44(19-23-7-11-25(12-8-23)26-17-27(22-45(2)21-26)42-30-18-41-46(3)39(52)35(30)40)20-24-9-13-28(14-10-24)53-32-6-4-5-29-34(32)38(51)47(37(29)50)31-15-16-33(48)43-36(31)49/h4-14,18,26-27,31,42H,15-17,19-22H2,1-3H3,(H,43,48,49)
• InChIKey: PLECRHGSJNXSQG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 146.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	4.27
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-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170979339) is 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(Cc1ccc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)Cc1ccc(C2CC(Nc3cnn(C)c(=O)c3Br)CN(C)C2)cc1.

What is the InChIKey of 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PLECRHGSJNXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BrN7O6/c1-44(19-23-7-11-25(12-8-23)26-17-27(22-45(2)21-26)42-30-18-41-46(3)39(52)35(30)40)20-24-9-13-28(14-10-24)53-32-6-4-5-29-34(32)38(51)47(37(29)50)31-15-16-33(48)43-36(31)49/h4-14,18,26-27,31,42H,15-17,19-22H2,1-3H3,(H,43,48,49).

What are the key properties of 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 782.70 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl-methylamino]methyl]phenoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).