5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C45H54N12O6 — CID 167282439

About 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 167282439) has the molecular formula C45H54N12O6 and a molecular weight of 859.00 g/mol. Its IUPAC name is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 167282439
• Molecular Formula: C45H54N12O6
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.43
• IUPAC Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(N2CCCC(N3CC4CCCN4C3=O)C2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C45H54N12O6/c46-39(59)38-40(49-44(51-50-38)54-17-1-3-32(25-54)56-26-33-4-2-18-55(33)45(56)63)47-30-7-5-28(6-8-30)29-15-19-52(20-16-29)24-27-13-21-53(22-14-27)31-9-10-34-35(23-31)43(62)57(42(34)61)36-11-12-37(58)48-41(36)60/h5-10,23,27,29,32-33,36H,1-4,11-22,24-26H2,(H2,46,59)(H,47,49,51)(H,48,58,60)
• InChIKey: HDLSCHCBVQFFOZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 210.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 167282439) is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCCC(N3CC4CCCN4C3=O)C2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is HDLSCHCBVQFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N12O6/c46-39(59)38-40(49-44(51-50-38)54-17-1-3-32(25-54)56-26-33-4-2-18-55(33)45(56)63)47-30-7-5-28(6-8-30)29-15-19-52(20-16-29)24-27-13-21-53(22-14-27)31-9-10-34-35(23-31)43(62)57(42(34)61)36-11-12-37(58)48-41(36)60/h5-10,23,27,29,32-33,36H,1-4,11-22,24-26H2,(H2,46,59)(H,47,49,51)(H,48,58,60).

What are the key properties of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 859.00 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167282439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).