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

C38H45N9O4 — CID 155405436

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

3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155405436) has the molecular formula C38H45N9O4 and a molecular weight of 691.84 g/mol. Its IUPAC name is 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155405436
• Molecular Formula: C38H45N9O4
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.36
• IUPAC Name: 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCCN3CCC(n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)CC3)c21
• InChI: InChI=1S/C38H45N9O4/c1-44-35-25(11-9-13-31(35)47(38(44)51)32-15-16-34(49)41-37(32)50)10-5-3-2-4-8-19-45-20-17-27(18-21-45)46-24-26(23-40-46)29-22-30(42-43-36(29)39)28-12-6-7-14-33(28)48/h6-7,9,11-14,22-24,27,32,48H,2-5,8,10,15-21H2,1H3,(H2,39,43)(H,41,49,50)
• InChIKey: AYFPLYPHCRTJIF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 166.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	4.76
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-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155405436) is 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCCN3CCC(n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)CC3)c21.

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

The InChIKey is AYFPLYPHCRTJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9O4/c1-44-35-25(11-9-13-31(35)47(38(44)51)32-15-16-34(49)41-37(32)50)10-5-3-2-4-8-19-45-20-17-27(18-21-45)46-24-26(23-40-46)29-22-30(42-43-36(29)39)28-12-6-7-14-33(28)48/h6-7,9,11-14,22-24,27,32,48H,2-5,8,10,15-21H2,1H3,(H2,39,43)(H,41,49,50).

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

3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 691.84 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155405436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).