3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C41H48N8O5 — CID 155405150

About 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155405150) has the molecular formula C41H48N8O5 and a molecular weight of 732.89 g/mol. Its IUPAC name is 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155405150
• Molecular Formula: C41H48N8O5
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.37
• IUPAC Name: 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCOc3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3)cc21
• InChI: InChI=1S/C41H48N8O5/c1-46-35-25-28(14-17-33(35)49(41(46)53)34-18-19-38(51)43-40(34)52)9-5-3-2-4-8-24-54-30-15-12-29(13-16-30)27-47-20-22-48(23-21-47)36-26-32(44-45-39(36)42)31-10-6-7-11-37(31)50/h6-7,10-17,25-26,34,50H,2-5,8-9,18-24,27H2,1H3,(H2,42,45)(H,43,51,52)
• InChIKey: PEXXMSVLPUBMMP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 160.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155405150) is 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCOc3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3)cc21.

What is the InChIKey of 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is PEXXMSVLPUBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N8O5/c1-46-35-25-28(14-17-33(35)49(41(46)53)34-18-19-38(51)43-40(34)52)9-5-3-2-4-8-24-54-30-15-12-29(13-16-30)27-47-20-22-48(23-21-47)36-26-32(44-45-39(36)42)31-10-6-7-11-37(31)50/h6-7,10-17,25-26,34,50H,2-5,8-9,18-24,27H2,1H3,(H2,42,45)(H,43,51,52).

What are the key properties of 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 732.89 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155405150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).