(4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one

C48H65FN8O5 — CID 176579081

About (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one

(4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one (PubChem CID 176579081) has the molecular formula C48H65FN8O5 and a molecular weight of 853.10 g/mol. Its IUPAC name is (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one
• PubChem CID: 176579081
• Molecular Formula: C48H65FN8O5
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.51
• IUPAC Name: (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one
• SMILES: C=C/C=c1/c(=O)[nH]nc(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCN(CC5CCN(CCOCCOc6cccc(C7CCCNC7)c6)CC5)CC4)CC3)c2)/c1=C/C
• InChI: InChI=1S/C48H65FN8O5/c1-3-7-42-41(4-2)45(51-52-47(42)59)31-37-11-12-44(49)43(30-37)48(60)57-24-22-56(23-25-57)46(58)35-55-20-18-54(19-21-55)34-36-13-16-53(17-14-36)26-27-61-28-29-62-40-10-5-8-38(32-40)39-9-6-15-50-33-39/h3-5,7-8,10-12,30,32,36,39,50H,1,6,9,13-29,31,33-35H2,2H3,(H,52,59)/b41-4+,42-7+
• InChIKey: XPVFRMILPUVLQK-YSEGUXMLSA-N
• XLogP: 2.44
• TPSA: 126.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one?

The IUPAC name of (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one (CID 176579081) is (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one.

What is the SMILES notation for (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one?

The canonical SMILES for (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one is C=C/C=c1/c(=O)[nH]nc(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCN(CC5CCN(CCOCCOc6cccc(C7CCCNC7)c6)CC5)CC4)CC3)c2)/c1=C/C.

What is the InChIKey of (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one?

The InChIKey is XPVFRMILPUVLQK-YSEGUXMLSA-N. The full InChI is InChI=1S/C48H65FN8O5/c1-3-7-42-41(4-2)45(51-52-47(42)59)31-37-11-12-44(49)43(30-37)48(60)57-24-22-56(23-25-57)46(58)35-55-20-18-54(19-21-55)34-36-13-16-53(17-14-36)26-27-61-28-29-62-40-10-5-8-38(32-40)39-9-6-15-50-33-39/h3-5,7-8,10-12,30,32,36,39,50H,1,6,9,13-29,31,33-35H2,2H3,(H,52,59)/b41-4+,42-7+.

What are the key properties of (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one?

(4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one has a molecular weight of 853.10 g/mol, XLogP of 2.44, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5E)-4-ethylidene-3-[[4-fluoro-3-[4-[2-[4-[[1-[2-[2-(3-piperidin-3-ylphenoxy)ethoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-5-prop-2-enylidene-1H-pyridazin-6-one is sourced from PubChem (CID 176579081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).