5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C36H41FN8O5 — CID 170978886

About 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 170978886) has the molecular formula C36H41FN8O5 and a molecular weight of 684.77 g/mol. Its IUPAC name is 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 170978886
• Molecular Formula: C36H41FN8O5
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.32
• IUPAC Name: 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: Cc1c(NC2CC(c3ccc(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CN(C)C2)cnn(C)c1=O
• InChI: InChI=1S/C36H41FN8O5/c1-21-29(17-38-42(3)34(21)48)39-25-14-24(19-41(2)20-25)23-6-4-22(5-7-23)18-43-10-12-44(13-11-43)31-16-27-26(15-28(31)37)35(49)45(36(27)50)30-8-9-32(46)40-33(30)47/h4-7,15-17,24-25,30,39H,8-14,18-20H2,1-3H3,(H,40,46,47)
• InChIKey: DASGOOYSMPJQFZ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 140.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	1.85
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 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 170978886) is 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is Cc1c(NC2CC(c3ccc(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CN(C)C2)cnn(C)c1=O.

What is the InChIKey of 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is DASGOOYSMPJQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN8O5/c1-21-29(17-38-42(3)34(21)48)39-25-14-24(19-41(2)20-25)23-6-4-22(5-7-23)18-43-10-12-44(13-11-43)31-16-27-26(15-28(31)37)35(49)45(36(27)50)30-8-9-32(46)40-33(30)47/h4-7,15-17,24-25,30,39H,8-14,18-20H2,1-3H3,(H,40,46,47).

What are the key properties of 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 684.77 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170978886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).