8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide

C42H53N9O6 — CID 153403635

IUPAC8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C42H53N9O6/c1-27(2)32-25-44-51-38(32)47-42(57-30-19-21-49(3)22-20-30)48-41(51)43-24-28-13-15-29(16-14-28)45-36(52)12-7-5-4-6-8-23-56-35-11-9-10-31-33(35)26-50(40(31)55)34-17-18-37(53)46-39(34)54/h9-11,13-16,25,27,30,34H,4-8,12,17-24,26H2,1-3H3,(H,45,52)(H,43,47,48)(H,46,53,54)
InChIKeyWFRJZAATGZSBLF-UHFFFAOYSA-N
MW779.94 g/mol
LogP5.45
Rot. Bonds17

About 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide

8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide (PubChem CID 153403635) has the molecular formula C42H53N9O6 and a molecular weight of 779.94 g/mol. Its IUPAC name is 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide.

Molecular Properties

Compound Name8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide
PubChem CID153403635
Molecular FormulaC42H53N9O6
Molecular Weight779.94 g/mol
Exact Mass779.41
IUPAC Name8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C42H53N9O6/c1-27(2)32-25-44-51-38(32)47-42(57-30-19-21-49(3)22-20-30)48-41(51)43-24-28-13-15-29(16-14-28)45-36(52)12-7-5-4-6-8-23-56-35-11-9-10-31-33(35)26-50(40(31)55)34-17-18-37(53)46-39(34)54/h9-11,13-16,25,27,30,34H,4-8,12,17-24,26H2,1-3H3,(H,45,52)(H,43,47,48)(H,46,53,54)
InChIKeyWFRJZAATGZSBLF-UHFFFAOYSA-N
XLogP5.45
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide?
The IUPAC name of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide (CID 153403635) is 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide.
What is the SMILES notation for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide?
The canonical SMILES for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide?
The InChIKey is WFRJZAATGZSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N9O6/c1-27(2)32-25-44-51-38(32)47-42(57-30-19-21-49(3)22-20-30)48-41(51)43-24-28-13-15-29(16-14-28)45-36(52)12-7-5-4-6-8-23-56-35-11-9-10-31-33(35)26-50(40(31)55)34-17-18-37(53)46-39(34)54/h9-11,13-16,25,27,30,34H,4-8,12,17-24,26H2,1-3H3,(H,45,52)(H,43,47,48)(H,46,53,54).
What are the key properties of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide?
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide has a molecular weight of 779.94 g/mol, XLogP of 5.45, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide is sourced from PubChem (CID 153403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).