3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C54H57FN12O6 — CID 171637246

About 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637246) has the molecular formula C54H57FN12O6 and a molecular weight of 989.13 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637246
• Molecular Formula: C54H57FN12O6
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.45
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(F)c(N3CCN(CC4CCN(C(=O)CN5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)CC3)cc12
• InChI: InChI=1S/C54H57FN12O6/c1-35-43-27-48(45(55)26-44(43)54(72)67(60-35)47-9-10-49(68)59-53(47)71)64-22-20-63(21-23-64)31-36-14-18-65(19-15-36)51(70)33-62-16-12-37(13-17-62)34-73-42-29-57-52(58-30-42)41-7-3-5-39(25-41)32-66-50(69)11-8-46(61-66)40-6-2-4-38(24-40)28-56/h2-8,11,24-27,29-30,36-37,47H,9-10,12-23,31-34H2,1H3,(H,59,68,71)
• InChIKey: LRVWKUAUBPGPHV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 204.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637246) is 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(F)c(N3CCN(CC4CCN(C(=O)CN5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)CC3)cc12.

What is the InChIKey of 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is LRVWKUAUBPGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57FN12O6/c1-35-43-27-48(45(55)26-44(43)54(72)67(60-35)47-9-10-49(68)59-53(47)71)64-22-20-63(21-23-64)31-36-14-18-65(19-15-36)51(70)33-62-16-12-37(13-17-62)34-73-42-29-57-52(58-30-42)41-7-3-5-39(25-41)32-66-50(69)11-8-46(61-66)40-6-2-4-38(24-40)28-56/h2-8,11,24-27,29-30,36-37,47H,9-10,12-23,31-34H2,1H3,(H,59,68,71).

What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 989.13 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).