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

C50H49N9O8 — CID 171637069

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

3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637069) has the molecular formula C50H49N9O8 and a molecular weight of 904.00 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637069
• Molecular Formula: C50H49N9O8
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.37
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCOCCOCCOCC#Cc6cccc7c(=O)n(C8CCC(=O)NC8=O)ncc67)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C50H49N9O8/c51-29-36-5-1-8-39(27-36)44-12-15-47(61)58(56-44)33-37-6-2-9-40(28-37)48-52-30-41(31-53-48)67-34-35-16-18-57(19-17-35)20-22-65-24-26-66-25-23-64-21-4-10-38-7-3-11-42-43(38)32-54-59(50(42)63)45-13-14-46(60)55-49(45)62/h1-3,5-9,11-12,15,27-28,30-32,35,45H,13-14,16-26,33-34H2,(H,55,60,62)
• InChIKey: FWDMZMCVCZWYPD-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 205.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.00
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637069) is 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCOCCOCCOCC#Cc6cccc7c(=O)n(C8CCC(=O)NC8=O)ncc67)CC5)cn4)c3)n2)c1.

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

The InChIKey is FWDMZMCVCZWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N9O8/c51-29-36-5-1-8-39(27-36)44-12-15-47(61)58(56-44)33-37-6-2-9-40(28-37)48-52-30-41(31-53-48)67-34-35-16-18-57(19-17-35)20-22-65-24-26-66-25-23-64-21-4-10-38-7-3-11-42-43(38)32-54-59(50(42)63)45-13-14-46(60)55-49(45)62/h1-3,5-9,11-12,15,27-28,30-32,35,45H,13-14,16-26,33-34H2,(H,55,60,62).

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

3-[1-[[3-[5-[[1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]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 4.17, 18 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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).