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

C54H58N12O6 — CID 178182848

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

3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 178182848) has the molecular formula C54H58N12O6 and a molecular weight of 971.14 g/mol. Its IUPAC name is 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 178182848
• Molecular Formula: C54H58N12O6
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.46
• IUPAC Name: 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c(=O)c2ccc(N3CCC(CC4CNCCN4CC(=O)N4CCC(COc5ccnc(-c6ccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)cc6)n5)CC4)CC3)cc12
• InChI: InChI=1S/C54H58N12O6/c1-35-45-29-42(9-10-44(45)54(71)66(60-35)47-12-13-48(67)58-53(47)70)62-22-16-36(17-23-62)28-43-31-56-21-26-64(43)33-51(69)63-24-18-38(19-25-63)34-72-49-15-20-57-52(59-49)40-7-5-37(6-8-40)32-65-50(68)14-11-46(61-65)41-4-2-3-39(27-41)30-55/h2-11,14-15,20,27,29,36,38,43,47,56H,12-13,16-19,21-26,28,31-34H2,1H3,(H,58,67,70)
• InChIKey: AIJXFTCJAGDQRI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 213.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.14
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 178182848) is 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

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

The canonical SMILES for 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2ccc(N3CCC(CC4CNCCN4CC(=O)N4CCC(COc5ccnc(-c6ccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)cc6)n5)CC4)CC3)cc12.

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

The InChIKey is AIJXFTCJAGDQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N12O6/c1-35-45-29-42(9-10-44(45)54(71)66(60-35)47-12-13-48(67)58-53(47)70)62-22-16-36(17-23-62)28-43-31-56-21-26-64(43)33-51(69)63-24-18-38(19-25-63)34-72-49-15-20-57-52(59-49)40-7-5-37(6-8-40)32-65-50(68)14-11-46(61-65)41-4-2-3-39(27-41)30-55/h2-11,14-15,20,27,29,36,38,43,47,56H,12-13,16-19,21-26,28,31-34H2,1H3,(H,58,67,70).

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

3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 971.14 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 178182848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).