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

C46H45N9O5 — CID 171637049

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

3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637049) has the molecular formula C46H45N9O5 and a molecular weight of 803.92 g/mol. Its IUPAC name is 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637049
• Molecular Formula: C46H45N9O5
• Molecular Weight: 803.92 g/mol
• Exact Mass: 803.35
• IUPAC Name: 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3ccc(-c4ncc(OCC5CCN(CCCCCc6cccc7c(=O)n(C8CCC(=O)NC8=O)ncc67)CC5)cn4)cc3)n2)c1
• InChI: InChI=1S/C46H45N9O5/c47-25-33-6-4-9-36(24-33)40-15-18-43(57)54(52-40)29-31-11-13-35(14-12-31)44-48-26-37(27-49-44)60-30-32-19-22-53(23-20-32)21-3-1-2-7-34-8-5-10-38-39(34)28-50-55(46(38)59)41-16-17-42(56)51-45(41)58/h4-6,8-15,18,24,26-28,32,41H,1-3,7,16-17,19-23,29-30H2,(H,51,56,58)
• InChIKey: MDPKMLZGISERRV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 177.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637049) is 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3ccc(-c4ncc(OCC5CCN(CCCCCc6cccc7c(=O)n(C8CCC(=O)NC8=O)ncc67)CC5)cn4)cc3)n2)c1.

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

The InChIKey is MDPKMLZGISERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N9O5/c47-25-33-6-4-9-36(24-33)40-15-18-43(57)54(52-40)29-31-11-13-35(14-12-31)44-48-26-37(27-49-44)60-30-32-19-22-53(23-20-32)21-3-1-2-7-34-8-5-10-38-39(34)28-50-55(46(38)59)41-16-17-42(56)51-45(41)58/h4-6,8-15,18,24,26-28,32,41H,1-3,7,16-17,19-23,29-30H2,(H,51,56,58).

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

3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 803.92 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[5-[[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]pentyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).