10-[[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]decanamide

C44H57N9O6 — CID 153403658

IUPAC10-[[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]decanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C44H57N9O6/c1-29(2)34-27-46-53-40(34)49-44(59-32-21-23-51(3)24-22-32)50-43(53)45-26-30-15-17-31(18-16-30)47-38(54)14-9-7-5-4-6-8-10-25-58-37-13-11-12-33-35(37)28-52(42(33)57)36-19-20-39(55)48-41(36)56/h11-13,15-18,27,29,32,36H,4-10,14,19-26,28H2,1-3H3,(H,47,54)(H,45,49,50)(H,48,55,56)
InChIKeyBHGBCKLZXQEATE-UHFFFAOYSA-N
MW808.00 g/mol
LogP6.23
Rot. Bonds19

About 10-[[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]decanamide

10-[[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]decanamide (PubChem CID 153403658) has the molecular formula C44H57N9O6 and a molecular weight of 808.00 g/mol. Its IUPAC name is 10-[[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]decanamide.

Molecular Properties

Compound Name10-[[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]decanamide
PubChem CID153403658
Molecular FormulaC44H57N9O6
Molecular Weight808.00 g/mol
Exact Mass807.44
IUPAC Name10-[[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]decanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C44H57N9O6/c1-29(2)34-27-46-53-40(34)49-44(59-32-21-23-51(3)24-22-32)50-43(53)45-26-30-15-17-31(18-16-30)47-38(54)14-9-7-5-4-6-8-10-25-58-37-13-11-12-33-35(37)28-52(42(33)57)36-19-20-39(55)48-41(36)56/h11-13,15-18,27,29,32,36H,4-10,14,19-26,28H2,1-3H3,(H,47,54)(H,45,49,50)(H,48,55,56)
InChIKeyBHGBCKLZXQEATE-UHFFFAOYSA-N
XLogP6.23
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.00
LogP ≤ 56.23
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 10-[[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]decanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[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]decanamide?
The IUPAC name of 10-[[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]decanamide (CID 153403658) is 10-[[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]decanamide.
What is the SMILES notation for 10-[[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]decanamide?
The canonical SMILES for 10-[[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]decanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 10-[[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]decanamide?
The InChIKey is BHGBCKLZXQEATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N9O6/c1-29(2)34-27-46-53-40(34)49-44(59-32-21-23-51(3)24-22-32)50-43(53)45-26-30-15-17-31(18-16-30)47-38(54)14-9-7-5-4-6-8-10-25-58-37-13-11-12-33-35(37)28-52(42(33)57)36-19-20-39(55)48-41(36)56/h11-13,15-18,27,29,32,36H,4-10,14,19-26,28H2,1-3H3,(H,47,54)(H,45,49,50)(H,48,55,56).
What are the key properties of 10-[[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]decanamide?
10-[[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]decanamide has a molecular weight of 808.00 g/mol, XLogP of 6.23, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[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]decanamide is sourced from PubChem (CID 153403658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).