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

C40H46N8O5 — CID 167386711

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

3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386711) has the molecular formula C40H46N8O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386711
• Molecular Formula: C40H46N8O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCOc3cccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)c3)c21
• InChI: InChI=1S/C40H46N8O5/c1-45-37-28(12-9-15-32(37)48(40(45)52)33-17-18-36(50)42-39(33)51)11-4-2-3-7-23-53-29-13-8-10-27(24-29)26-46-19-21-47(22-20-46)34-25-31(43-44-38(34)41)30-14-5-6-16-35(30)49/h5-6,8-10,12-16,24-25,33,49H,2-4,7,11,17-23,26H2,1H3,(H2,41,44)(H,42,50,51)
• InChIKey: CYHWYAPDIRLBKN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 160.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	4.57
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-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386711) is 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCOc3cccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)c3)c21.

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

The InChIKey is CYHWYAPDIRLBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O5/c1-45-37-28(12-9-15-32(37)48(40(45)52)33-17-18-36(50)42-39(33)51)11-4-2-3-7-23-53-29-13-8-10-27(24-29)26-46-19-21-47(22-20-46)34-25-31(43-44-38(34)41)30-14-5-6-16-35(30)49/h5-6,8-10,12-16,24-25,33,49H,2-4,7,11,17-23,26H2,1H3,(H2,41,44)(H,42,50,51).

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

3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 718.86 g/mol, XLogP of 4.57, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).