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

C31H31BrN6O6 — CID 170978459

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

4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170978459) has the molecular formula C31H31BrN6O6 and a molecular weight of 663.53 g/mol. Its IUPAC name is 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170978459
• Molecular Formula: C31H31BrN6O6
• Molecular Weight: 663.53 g/mol
• Exact Mass: 662.15
• IUPAC Name: 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C31H31BrN6O6/c1-36-14-19(12-20(15-36)34-22-13-33-37(2)31(43)27(22)32)18-8-6-17(7-9-18)16-44-24-5-3-4-21-26(24)30(42)38(29(21)41)23-10-11-25(39)35-28(23)40/h3-9,13,19-20,23,34H,10-12,14-16H2,1-2H3,(H,35,39,40)/t19-,20+,23?/m0/s1
• InChIKey: FAZOGDPZQSYGMH-RCCQNZRSSA-N
• XLogP: 2.42
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170978459) is 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C1.

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

The InChIKey is FAZOGDPZQSYGMH-RCCQNZRSSA-N. The full InChI is InChI=1S/C31H31BrN6O6/c1-36-14-19(12-20(15-36)34-22-13-33-37(2)31(43)27(22)32)18-8-6-17(7-9-18)16-44-24-5-3-4-21-26(24)30(42)38(29(21)41)23-10-11-25(39)35-28(23)40/h3-9,13,19-20,23,34H,10-12,14-16H2,1-2H3,(H,35,39,40)/t19-,20+,23?/m0/s1.

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

4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 663.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).