benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate

C32H37N3O5 — CID 166118627

About benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate

benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate (PubChem CID 166118627) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate.

Molecular Properties

• Compound Name: benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
• PubChem CID: 166118627
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCCCCCCCCCC(=O)OCc3ccccc3)c21
• InChI: InChI=1S/C32H37N3O5/c1-34-30-25(18-14-19-26(30)35(32(34)39)27-21-22-28(36)33-31(27)38)17-12-7-5-3-2-4-6-8-13-20-29(37)40-23-24-15-10-9-11-16-24/h9-11,14-16,18-19,27H,2-8,13,20-23H2,1H3,(H,33,36,38)
• InChIKey: JKDBNXDFCQMFHU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate?

The IUPAC name of benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate (CID 166118627) is benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate.

What is the SMILES notation for benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate?

The canonical SMILES for benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCCCCCCCCCC(=O)OCc3ccccc3)c21.

What is the InChIKey of benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate?

The InChIKey is JKDBNXDFCQMFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-34-30-25(18-14-19-26(30)35(32(34)39)27-21-22-28(36)33-31(27)38)17-12-7-5-3-2-4-6-8-13-20-29(37)40-23-24-15-10-9-11-16-24/h9-11,14-16,18-19,27H,2-8,13,20-23H2,1H3,(H,33,36,38).

What are the key properties of benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate?

benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate has a molecular weight of 543.66 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate is sourced from PubChem (CID 166118627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).