5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C46H50N12O6 — CID 166452852

IUPAC5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCC1(c2ccc(Nc3nc(N4CCCC(N5CCN(c6ccccc6)C5=O)C4)nnc3C(N)=O)cc2)CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C46H50N12O6/c1-46(17-20-53(21-18-46)33-26-55(27-33)31-13-14-34-35(24-31)43(63)58(42(34)62)36-15-16-37(59)49-41(36)61)28-9-11-29(12-10-28)48-40-38(39(47)60)51-52-44(50-40)54-19-5-8-32(25-54)57-23-22-56(45(57)64)30-6-3-2-4-7-30/h2-4,6-7,9-14,24,32-33,36H,5,8,15-23,25-27H2,1H3,(H2,47,60)(H,48,50,52)(H,49,59,61)
InChIKeyZIXBVNHSGNTKFX-UHFFFAOYSA-N
MW866.98 g/mol
LogP3.27
Rot. Bonds10

About 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452852) has the molecular formula C46H50N12O6 and a molecular weight of 866.98 g/mol. Its IUPAC name is 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID166452852
Molecular FormulaC46H50N12O6
Molecular Weight866.98 g/mol
Exact Mass866.40
IUPAC Name5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCC1(c2ccc(Nc3nc(N4CCCC(N5CCN(c6ccccc6)C5=O)C4)nnc3C(N)=O)cc2)CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C46H50N12O6/c1-46(17-20-53(21-18-46)33-26-55(27-33)31-13-14-34-35(24-31)43(63)58(42(34)62)36-15-16-37(59)49-41(36)61)28-9-11-29(12-10-28)48-40-38(39(47)60)51-52-44(50-40)54-19-5-8-32(25-54)57-23-22-56(45(57)64)30-6-3-2-4-7-30/h2-4,6-7,9-14,24,32-33,36H,5,8,15-23,25-27H2,1H3,(H2,47,60)(H,48,50,52)(H,49,59,61)
InChIKeyZIXBVNHSGNTKFX-UHFFFAOYSA-N
XLogP3.27
TPSA210.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 166452852) is 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CC1(c2ccc(Nc3nc(N4CCCC(N5CCN(c6ccccc6)C5=O)C4)nnc3C(N)=O)cc2)CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.
What is the InChIKey of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is ZIXBVNHSGNTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N12O6/c1-46(17-20-53(21-18-46)33-26-55(27-33)31-13-14-34-35(24-31)43(63)58(42(34)62)36-15-16-37(59)49-41(36)61)28-9-11-29(12-10-28)48-40-38(39(47)60)51-52-44(50-40)54-19-5-8-32(25-54)57-23-22-56(45(57)64)30-6-3-2-4-7-30/h2-4,6-7,9-14,24,32-33,36H,5,8,15-23,25-27H2,1H3,(H2,47,60)(H,48,50,52)(H,49,59,61).
What are the key properties of 5-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 866.98 g/mol, XLogP of 3.27, 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]azetidin-3-yl]-4-methylpiperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).