3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C41H47N9O5 — CID 167386908

About 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386908) has the molecular formula C41H47N9O5 and a molecular weight of 745.89 g/mol. Its IUPAC name is 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386908
• Molecular Formula: C41H47N9O5
• Molecular Weight: 745.89 g/mol
• Exact Mass: 745.37
• IUPAC Name: 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCC3CN(Cc4ccc(N5CCN(c6cc(-c7ccccc7O)nnc6N)CC5)cc4)C3)c21
• InChI: InChI=1S/C41H47N9O5/c1-46-38-29(6-4-9-33(38)50(41(46)54)34-15-16-37(52)43-40(34)53)7-5-21-55-26-28-24-47(25-28)23-27-11-13-30(14-12-27)48-17-19-49(20-18-48)35-22-32(44-45-39(35)42)31-8-2-3-10-36(31)51/h2-4,6,8-14,22,28,34,51H,5,7,15-21,23-26H2,1H3,(H2,42,45)(H,43,52,53)
• InChIKey: XCOWKTGDXHZESU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 164.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386908) is 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCC3CN(Cc4ccc(N5CCN(c6cc(-c7ccccc7O)nnc6N)CC5)cc4)C3)c21.

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

The InChIKey is XCOWKTGDXHZESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N9O5/c1-46-38-29(6-4-9-33(38)50(41(46)54)34-15-16-37(52)43-40(34)53)7-5-21-55-26-28-24-47(25-28)23-27-11-13-30(14-12-27)48-17-19-49(20-18-48)35-22-32(44-45-39(35)42)31-8-2-3-10-36(31)51/h2-4,6,8-14,22,28,34,51H,5,7,15-21,23-26H2,1H3,(H2,42,45)(H,43,52,53).

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

3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 745.89 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[1-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl]azetidin-3-yl]methoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).