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

C53H56N12O6 — CID 171637112

About 3-[1-[[3-[5-[[1-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637112) has the molecular formula C53H56N12O6 and a molecular weight of 957.11 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637112
• Molecular Formula: C53H56N12O6
• Molecular Weight: 957.11 g/mol
• Exact Mass: 956.44
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC(=O)N6CCN(CC7CCN(c8ccc9c(=O)n(C%10CCC(=O)NC%10=O)ncc9c8)CC7)CC6)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C53H56N12O6/c54-28-38-3-1-5-40(25-38)46-9-12-49(67)64(59-46)33-39-4-2-6-41(26-39)51-55-30-44(31-56-51)71-35-37-13-17-60(18-14-37)34-50(68)63-23-21-61(22-24-63)32-36-15-19-62(20-16-36)43-7-8-45-42(27-43)29-57-65(53(45)70)47-10-11-48(66)58-52(47)69/h1-9,12,25-27,29-31,36-37,47H,10-11,13-24,32-35H2,(H,58,66,69)
• InChIKey: YIXRGQSDEOSJHP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 204.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.11
LogP ≤ 5	4.13
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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637112) is 3-[1-[[3-[5-[[1-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC(=O)N6CCN(CC7CCN(c8ccc9c(=O)n(C%10CCC(=O)NC%10=O)ncc9c8)CC7)CC6)CC5)cn4)c3)n2)c1.

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

The InChIKey is YIXRGQSDEOSJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N12O6/c54-28-38-3-1-5-40(25-38)46-9-12-49(67)64(59-46)33-39-4-2-6-41(26-39)51-55-30-44(31-56-51)71-35-37-13-17-60(18-14-37)34-50(68)63-23-21-61(22-24-63)32-36-15-19-62(20-16-36)43-7-8-45-42(27-43)29-57-65(53(45)70)47-10-11-48(66)58-52(47)69/h1-9,12,25-27,29-31,36-37,47H,10-11,13-24,32-35H2,(H,58,66,69).

What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 957.11 g/mol, XLogP of 4.13, 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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).