3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H47N11O4 — CID 155390886

About 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155390886) has the molecular formula C40H47N11O4 and a molecular weight of 745.89 g/mol. Its IUPAC name is 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155390886
• Molecular Formula: C40H47N11O4
• Molecular Weight: 745.89 g/mol
• Exact Mass: 745.38
• IUPAC Name: 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN(CCCc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1)CCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C40H47N11O4/c1-47(17-5-7-25-11-14-31-33(19-25)48(2)40(55)51(31)32-15-16-36(53)44-38(32)54)18-6-8-26-21-42-39(43-22-26)50-27-12-13-28(50)24-49(23-27)34-20-30(45-46-37(34)41)29-9-3-4-10-35(29)52/h3-4,9-11,14,19-22,27-28,32,52H,5-8,12-13,15-18,23-24H2,1-2H3,(H2,41,46)(H,44,53,54)
• InChIKey: OHAYSWIPZAXRBI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 180.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155390886) is 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN(CCCc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1)CCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.

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

The InChIKey is OHAYSWIPZAXRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N11O4/c1-47(17-5-7-25-11-14-31-33(19-25)48(2)40(55)51(31)32-15-16-36(53)44-38(32)54)18-6-8-26-21-42-39(43-22-26)50-27-12-13-28(50)24-49(23-27)34-20-30(45-46-37(34)41)29-9-3-4-10-35(29)52/h3-4,9-11,14,19-22,27-28,32,52H,5-8,12-13,15-18,23-24H2,1-2H3,(H2,41,46)(H,44,53,54).

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

3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 745.89 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]propyl-methylamino]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).