N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide

C45H52N10O7 — CID 178077680

About N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide

N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide (PubChem CID 178077680) has the molecular formula C45H52N10O7 and a molecular weight of 844.97 g/mol. Its IUPAC name is N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 178077680
• Molecular Formula: C45H52N10O7
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.40
• IUPAC Name: N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
• SMILES: CC(C)(C)c1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cnn1-c1ccc(C(=O)NCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
• InChI: InChI=1S/C45H52N10O7/c1-44(2,3)38-33(40(58)50-45-20-26-17-27(21-45)19-28(18-26)22-45)24-48-55(38)31-9-7-29(8-10-31)39(57)47-23-30-25-53(52-51-30)14-16-62-15-13-46-34-6-4-5-32-37(34)43(61)54(42(32)60)35-11-12-36(56)49-41(35)59/h4-10,24-28,35,46H,11-23H2,1-3H3,(H,47,57)(H,50,58)(H,49,56,59)
• InChIKey: XEAQOUBXNOBWHD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 211.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	3.92
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 N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide (CID 178077680) is N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide is CC(C)(C)c1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cnn1-c1ccc(C(=O)NCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1.

What is the InChIKey of N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is XEAQOUBXNOBWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N10O7/c1-44(2,3)38-33(40(58)50-45-20-26-17-27(21-45)19-28(18-26)22-45)24-48-55(38)31-9-7-29(8-10-31)39(57)47-23-30-25-53(52-51-30)14-16-62-15-13-46-34-6-4-5-32-37(34)43(61)54(42(32)60)35-11-12-36(56)49-41(35)59/h4-10,24-28,35,46H,11-23H2,1-3H3,(H,47,57)(H,50,58)(H,49,56,59).

What are the key properties of N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide?

N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 844.97 g/mol, XLogP of 3.92, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-5-tert-butyl-1-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178077680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).