3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C35H44N8O4 — CID 167386888

About 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386888) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386888
• Molecular Formula: C35H44N8O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCCCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c21
• InChI: InChI=1S/C35H44N8O4/c1-40-32-24(12-10-14-27(32)43(35(40)47)28-16-17-31(45)37-34(28)46)11-6-4-2-3-5-9-18-41-19-21-42(22-20-41)29-23-26(38-39-33(29)36)25-13-7-8-15-30(25)44/h7-8,10,12-15,23,28,44H,2-6,9,11,16-22H2,1H3,(H2,36,39)(H,37,45,46)
• InChIKey: LOOARMAZTXVHJL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386888) is 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCCCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c21.

What is the InChIKey of 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is LOOARMAZTXVHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-40-32-24(12-10-14-27(32)43(35(40)47)28-16-17-31(45)37-34(28)46)11-6-4-2-3-5-9-18-41-19-21-42(22-20-41)29-23-26(38-39-33(29)36)25-13-7-8-15-30(25)44/h7-8,10,12-15,23,28,44H,2-6,9,11,16-22H2,1H3,(H2,36,39)(H,37,45,46).

What are the key properties of 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 640.79 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]octyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).