3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H46N10O4 — CID 167386898

About 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386898) has the molecular formula C44H46N10O4 and a molecular weight of 778.92 g/mol. Its IUPAC name is 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386898
• Molecular Formula: C44H46N10O4
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.37
• IUPAC Name: 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCCCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(C#CCCCC#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)n2)c(N)nn1
• InChI: InChI=1S/C44H46N10O4/c1-3-4-24-58-38-14-11-10-13-32(38)33-26-37(42(45)50-49-33)52-27-30-17-18-31(28-52)53(30)40-22-23-46-39(47-40)15-9-7-5-6-8-12-29-16-19-34-36(25-29)51(2)44(57)54(34)35-20-21-41(55)48-43(35)56/h10-11,13-14,16,19,22-23,25-26,30-31,35H,3-7,17-18,20-21,24,27-28H2,1-2H3,(H2,45,50)(H,48,55,56)
• InChIKey: BGMVGTFYGSPYJG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 166.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386898) is 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCCCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(C#CCCCC#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)n2)c(N)nn1.

What is the InChIKey of 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BGMVGTFYGSPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O4/c1-3-4-24-58-38-14-11-10-13-32(38)33-26-37(42(45)50-49-33)52-27-30-17-18-31(28-52)53(30)40-22-23-46-39(47-40)15-9-7-5-6-8-12-29-16-19-34-36(25-29)51(2)44(57)54(34)35-20-21-41(55)48-43(35)56/h10-11,13-14,16,19,22-23,25-26,30-31,35H,3-7,17-18,20-21,24,27-28H2,1-2H3,(H2,45,50)(H,48,55,56).

What are the key properties of 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 778.92 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[4-[3-[3-amino-6-(2-butoxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-2-yl]hepta-1,6-diynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).