7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

C46H53N9O6 — CID 176932937

About 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 176932937) has the molecular formula C46H53N9O6 and a molecular weight of 827.99 g/mol. Its IUPAC name is 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 176932937
• Molecular Formula: C46H53N9O6
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.41
• IUPAC Name: 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(C#CCCC(=O)N3CCC(N4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)c2o1
• InChI: InChI=1S/C46H53N9O6/c1-50(2)46(60)40-30-36-29-35(34-7-5-19-54(31-34)43(58)17-22-55-23-18-47-49-55)28-33(44(36)61-40)6-3-4-8-42(57)53-20-15-38(16-21-53)52-26-24-51(25-27-52)37-11-9-32(10-12-37)39-13-14-41(56)48-45(39)59/h7,9-12,18,23,28-30,38-39H,4-5,8,13-17,19-22,24-27,31H2,1-2H3,(H,48,56,59)
• InChIKey: XBIUYFRTVOTRBJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 157.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (CID 176932937) is 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc(C#CCCC(=O)N3CCC(N4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)c2o1.

What is the InChIKey of 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The InChIKey is XBIUYFRTVOTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N9O6/c1-50(2)46(60)40-30-36-29-35(34-7-5-19-54(31-34)43(58)17-22-55-23-18-47-49-55)28-33(44(36)61-40)6-3-4-8-42(57)53-20-15-38(16-21-53)52-26-24-51(25-27-52)37-11-9-32(10-12-37)39-13-14-41(56)48-45(39)59/h7,9-12,18,23,28-30,38-39H,4-5,8,13-17,19-22,24-27,31H2,1-2H3,(H,48,56,59).

What are the key properties of 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 827.99 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]-5-oxopent-1-ynyl]-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176932937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).