3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C53H56N12O7 — CID 171637213

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

3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637213) has the molecular formula C53H56N12O7 and a molecular weight of 973.11 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637213
• Molecular Formula: C53H56N12O7
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.44
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-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(N3CCN(C[C@H]4CCN(CC(=O)N5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CO4)CC3)cc12
• InChI: InChI=1S/C53H56N12O7/c1-35-45-26-41(8-9-44(45)53(70)65(58-35)47-11-12-48(66)57-52(47)69)62-22-20-60(21-23-62)31-42-16-17-61(34-72-42)32-50(68)63-18-14-36(15-19-63)33-71-43-28-55-51(56-29-43)40-7-3-5-38(25-40)30-64-49(67)13-10-46(59-64)39-6-2-4-37(24-39)27-54/h2-10,13,24-26,28-29,36,42,47H,11-12,14-23,30-34H2,1H3,(H,57,66,69)/t42-,47?/m1/s1
• InChIKey: CUQMMFIKPHROHH-OKJTVVMDSA-N
• XLogP: 3.77
• TPSA: 214.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637213) is 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]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-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-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(N3CCN(C[C@H]4CCN(CC(=O)N5CCC(COc6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CO4)CC3)cc12.

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

The InChIKey is CUQMMFIKPHROHH-OKJTVVMDSA-N. The full InChI is InChI=1S/C53H56N12O7/c1-35-45-26-41(8-9-44(45)53(70)65(58-35)47-11-12-48(66)57-52(47)69)62-22-20-60(21-23-62)31-42-16-17-61(34-72-42)32-50(68)63-18-14-36(15-19-63)33-71-43-28-55-51(56-29-43)40-7-3-5-38(25-40)30-64-49(67)13-10-46(59-64)39-6-2-4-37(24-39)27-54/h2-10,13,24-26,28-29,36,42,47H,11-12,14-23,30-34H2,1H3,(H,57,66,69)/t42-,47?/m1/s1.

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

3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 973.11 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[2-[(6R)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]-1,3-oxazinan-3-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).