1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile

C48H51N11O6 — CID 177309117

About 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile

1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 177309117) has the molecular formula C48H51N11O6 and a molecular weight of 878.01 g/mol. Its IUPAC name is 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 177309117
• Molecular Formula: C48H51N11O6
• Molecular Weight: 878.01 g/mol
• Exact Mass: 877.40
• IUPAC Name: 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CC(=O)N4CCC(COc5ccnc(-c6cccc(CC7(C8(C#N)C=CC=CC8)C=CC(=O)NN7)c6)n5)CC4)CC3)ccc12
• InChI: InChI=1S/C48H51N11O6/c1-32-37-9-8-36(27-38(37)46(64)59(54-32)39-10-11-40(60)51-45(39)63)57-24-22-56(23-25-57)29-43(62)58-20-14-33(15-21-58)30-65-42-13-19-50-44(52-42)35-7-5-6-34(26-35)28-48(18-12-41(61)53-55-48)47(31-49)16-3-2-4-17-47/h2-9,12-13,16,18-19,26-27,33,39,55H,10-11,14-15,17,20-25,28-30H2,1H3,(H,53,61)(H,51,60,63)
• InChIKey: QFAHCQSILPXWFD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 207.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.01
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 177309117) is 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile.

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

The canonical SMILES for 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CC(=O)N4CCC(COc5ccnc(-c6cccc(CC7(C8(C#N)C=CC=CC8)C=CC(=O)NN7)c6)n5)CC4)CC3)ccc12.

What is the InChIKey of 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is QFAHCQSILPXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N11O6/c1-32-37-9-8-36(27-38(37)46(64)59(54-32)39-10-11-40(60)51-45(39)63)57-24-22-56(23-25-57)29-43(62)58-20-14-33(15-21-58)30-65-42-13-19-50-44(52-42)35-7-5-6-34(26-35)28-48(18-12-41(61)53-55-48)47(31-49)16-3-2-4-17-47/h2-9,12-13,16,18-19,26-27,33,39,55H,10-11,14-15,17,20-25,28-30H2,1H3,(H,53,61)(H,51,60,63).

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

1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 878.01 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 177309117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).