5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C41H52FN13O6 — CID 171108221

About 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 171108221) has the molecular formula C41H52FN13O6 and a molecular weight of 841.95 g/mol. Its IUPAC name is 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 171108221
• Molecular Formula: C41H52FN13O6
• Molecular Weight: 841.95 g/mol
• Exact Mass: 841.41
• IUPAC Name: 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)c8c7OCO8)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C41H52FN13O6/c1-50-15-20-55(41(50)59)27-3-2-12-54(23-27)40-47-38(34(37(43)57)48-49-40)44-26-4-7-31(28(42)21-26)53-18-16-51(17-19-53)22-25-10-13-52(14-11-25)32-8-5-29(35-36(32)61-24-60-35)45-30-6-9-33(56)46-39(30)58/h4-5,7-8,21,25,27,30,45H,2-3,6,9-20,22-24H2,1H3,(H2,43,57)(H,44,47,49)(H,46,56,58)/t27-,30?/m1/s1
• InChIKey: WVPJJIPTGHAKTL-NHQUYOMTSA-N
• XLogP: 2.17
• TPSA: 206.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.95
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 171108221) is 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)c8c7OCO8)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is WVPJJIPTGHAKTL-NHQUYOMTSA-N. The full InChI is InChI=1S/C41H52FN13O6/c1-50-15-20-55(41(50)59)27-3-2-12-54(23-27)40-47-38(34(37(43)57)48-49-40)44-26-4-7-31(28(42)21-26)53-18-16-51(17-19-53)22-25-10-13-52(14-11-25)32-8-5-29(35-36(32)61-24-60-35)45-30-6-9-33(56)46-39(30)58/h4-5,7-8,21,25,27,30,45H,2-3,6,9-20,22-24H2,1H3,(H2,43,57)(H,44,47,49)(H,46,56,58)/t27-,30?/m1/s1.

What are the key properties of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 841.95 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 171108221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).