N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide

C43H47N5O6S — CID 177161262

About N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide

N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide (PubChem CID 177161262) has the molecular formula C43H47N5O6S and a molecular weight of 761.94 g/mol. Its IUPAC name is N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide
• PubChem CID: 177161262
• Molecular Formula: C43H47N5O6S
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.32
• IUPAC Name: N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide
• SMILES: Cc1sc(N(C)C(=O)Cc2cccc(OCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)nc1C12CCC(NC(=O)C3CC3)(C1)C2
• InChI: InChI=1S/C43H47N5O6S/c1-27-37(42-19-20-43(25-42,26-42)46-38(51)30-15-16-30)45-41(55-27)47(2)36(50)23-28-10-8-13-31(22-28)54-21-7-5-3-4-6-11-29-12-9-14-32-33(29)24-48(40(32)53)34-17-18-35(49)44-39(34)52/h8-10,12-14,22,30,34H,3-5,7,15-21,23-26H2,1-2H3,(H,46,51)(H,44,49,52)
• InChIKey: FJCADECHIIKOOY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide (CID 177161262) is N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide is Cc1sc(N(C)C(=O)Cc2cccc(OCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)nc1C12CCC(NC(=O)C3CC3)(C1)C2.

What is the InChIKey of N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide?

The InChIKey is FJCADECHIIKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O6S/c1-27-37(42-19-20-43(25-42,26-42)46-38(51)30-15-16-30)45-41(55-27)47(2)36(50)23-28-10-8-13-31(22-28)54-21-7-5-3-4-6-11-29-12-9-14-32-33(29)24-48(40(32)53)34-17-18-35(49)44-39(34)52/h8-10,12-14,22,30,34H,3-5,7,15-21,23-26H2,1-2H3,(H,46,51)(H,44,49,52).

What are the key properties of N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide?

N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide has a molecular weight of 761.94 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[2-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoxy]phenyl]acetyl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-1-bicyclo[2.1.1]hexanyl]cyclopropanecarboxamide is sourced from PubChem (CID 177161262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).