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

C54H59FN12O5 — CID 171637014

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

3-[1-[[3-[5-[[1-[2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637014) has the molecular formula C54H59FN12O5 and a molecular weight of 975.14 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637014
• Molecular Formula: C54H59FN12O5
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.47
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CC4CCN(CCN5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)CC3)c(F)cc12
• InChI: InChI=1S/C54H59FN12O5/c1-36-44-28-46(55)49(29-45(44)54(71)67(60-36)48-9-10-50(68)59-53(48)70)65-24-22-64(23-25-65)33-37-12-16-62(17-13-37)20-21-63-18-14-38(15-19-63)35-72-43-31-57-52(58-32-43)42-7-3-5-40(27-42)34-66-51(69)11-8-47(61-66)41-6-2-4-39(26-41)30-56/h2-8,11,26-29,31-32,37-38,48H,9-10,12-25,33-35H2,1H3,(H,59,68,70)
• InChIKey: VYYBXOSVIRSPHZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 187.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	5.05
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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637014) is 3-[1-[[3-[5-[[1-[2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CC4CCN(CCN5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)CC3)c(F)cc12.

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

The InChIKey is VYYBXOSVIRSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59FN12O5/c1-36-44-28-46(55)49(29-45(44)54(71)67(60-36)48-9-10-50(68)59-53(48)70)65-24-22-64(23-25-65)33-37-12-16-62(17-13-37)20-21-63-18-14-38(15-19-63)35-72-43-31-57-52(58-32-43)42-7-3-5-40(27-42)34-66-51(69)11-8-47(61-66)41-6-2-4-39(26-41)30-56/h2-8,11,26-29,31-32,37-38,48H,9-10,12-25,33-35H2,1H3,(H,59,68,70).

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

3-[1-[[3-[5-[[1-[2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 975.14 g/mol, XLogP of 5.05, 14 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-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).