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

C49H49N11O7 — CID 172872447

About 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 172872447) has the molecular formula C49H49N11O7 and a molecular weight of 904.00 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 172872447
• Molecular Formula: C49H49N11O7
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.38
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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(CCNc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C49H49N11O7/c50-26-33-3-1-5-35(23-33)41-9-12-44(62)59(55-41)29-34-4-2-6-36(24-34)46-52-27-38(28-53-46)67-31-32-13-16-57(17-14-32)30-45(63)58-21-19-56(20-22-58)18-15-51-37-7-8-39-40(25-37)49(66)60(48(39)65)42-10-11-43(61)54-47(42)64/h1-9,12,23-25,27-28,32,42,51H,10-11,13-22,29-31H2,(H,54,61,64)
• InChIKey: USNPVGJUXHCJDF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 216.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.00
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 172872447) is 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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(CCNc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)c3)n2)c1.

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

The InChIKey is USNPVGJUXHCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N11O7/c50-26-33-3-1-5-35(23-33)41-9-12-44(62)59(55-41)29-34-4-2-6-36(24-34)46-52-27-38(28-53-46)67-31-32-13-16-57(17-14-32)30-45(63)58-21-19-56(20-22-58)18-15-51-37-7-8-39-40(25-37)49(66)60(48(39)65)42-10-11-43(61)54-47(42)64/h1-9,12,23-25,27-28,32,42,51H,10-11,13-22,29-31H2,(H,54,61,64).

What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 904.00 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 172872447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).