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

C41H48N10O4 — CID 155405209

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

3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155405209) has the molecular formula C41H48N10O4 and a molecular weight of 744.90 g/mol. Its IUPAC name is 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155405209
• Molecular Formula: C41H48N10O4
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.39
• IUPAC Name: 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCc3nccc(CC4CC5CN(c6cc(-c7ccccc7O)nnc6N)CC4N5)n3)cc21
• InChI: InChI=1S/C41H48N10O4/c1-49-34-19-25(13-14-32(34)51(41(49)55)33-15-16-38(53)46-40(33)54)9-5-3-2-4-6-12-37-43-18-17-27(45-37)20-26-21-28-23-50(24-31(26)44-28)35-22-30(47-48-39(35)42)29-10-7-8-11-36(29)52/h7-8,10-11,13-14,17-19,22,26,28,31,33,44,52H,2-6,9,12,15-16,20-21,23-24H2,1H3,(H2,42,48)(H,46,53,54)
• InChIKey: WTMHPXXKGQCCMA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 186.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155405209) is 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-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-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCc3nccc(CC4CC5CN(c6cc(-c7ccccc7O)nnc6N)CC4N5)n3)cc21.

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

The InChIKey is WTMHPXXKGQCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N10O4/c1-49-34-19-25(13-14-32(34)51(41(49)55)33-15-16-38(53)46-40(33)54)9-5-3-2-4-6-12-37-43-18-17-27(45-37)20-26-21-28-23-50(24-31(26)44-28)35-22-30(47-48-39(35)42)29-10-7-8-11-36(29)52/h7-8,10-11,13-14,17-19,22,26,28,31,33,44,52H,2-6,9,12,15-16,20-21,23-24H2,1H3,(H2,42,48)(H,46,53,54).

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

3-[5-[7-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 744.90 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 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-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]pyrimidin-2-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155405209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).