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

C38H42N8O5 — CID 155405358

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

3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155405358) has the molecular formula C38H42N8O5 and a molecular weight of 690.81 g/mol. Its IUPAC name is 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155405358
• Molecular Formula: C38H42N8O5
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.33
• IUPAC Name: 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOc3cccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)c3)cc21
• InChI: InChI=1S/C38H42N8O5/c1-43-32-22-25(12-13-30(32)46(38(43)50)31-14-15-35(48)40-37(31)49)7-4-5-20-51-27-9-6-8-26(21-27)24-44-16-18-45(19-17-44)33-23-29(41-42-36(33)39)28-10-2-3-11-34(28)47/h2-3,6,8-13,21-23,31,47H,4-5,7,14-20,24H2,1H3,(H2,39,42)(H,40,48,49)
• InChIKey: ITTCWWFYNKLKBM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 160.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	3.79
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-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155405358) is 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOc3cccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)c3)cc21.

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

The InChIKey is ITTCWWFYNKLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O5/c1-43-32-22-25(12-13-30(32)46(38(43)50)31-14-15-35(48)40-37(31)49)7-4-5-20-51-27-9-6-8-26(21-27)24-44-16-18-45(19-17-44)33-23-29(41-42-36(33)39)28-10-2-3-11-34(28)47/h2-3,6,8-13,21-23,31,47H,4-5,7,14-20,24H2,1H3,(H2,39,42)(H,40,48,49).

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

3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 690.81 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).