6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide

C40H49N9O6 — CID 164617274

IUPAC6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C40H49N9O6/c1-25(2)30-23-42-49-36(30)45-40(55-29-17-19-47(3)20-18-29)46-39(49)41-22-26-11-13-28(14-12-26)43-33(50)10-5-4-6-21-54-32-9-7-8-27-24-48(38(53)35(27)32)31-15-16-34(51)44-37(31)52/h7-9,11-14,23,25,29,31H,4-6,10,15-22,24H2,1-3H3,(H,43,50)(H,41,45,46)(H,44,51,52)
InChIKeyAQALQHHTVJYUEB-UHFFFAOYSA-N
MW751.89 g/mol
LogP4.67
Rot. Bonds15

About 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide

6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide (PubChem CID 164617274) has the molecular formula C40H49N9O6 and a molecular weight of 751.89 g/mol. Its IUPAC name is 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide.

Molecular Properties

Compound Name6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide
PubChem CID164617274
Molecular FormulaC40H49N9O6
Molecular Weight751.89 g/mol
Exact Mass751.38
IUPAC Name6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C40H49N9O6/c1-25(2)30-23-42-49-36(30)45-40(55-29-17-19-47(3)20-18-29)46-39(49)41-22-26-11-13-28(14-12-26)43-33(50)10-5-4-6-21-54-32-9-7-8-27-24-48(38(53)35(27)32)31-15-16-34(51)44-37(31)52/h7-9,11-14,23,25,29,31H,4-6,10,15-22,24H2,1-3H3,(H,43,50)(H,41,45,46)(H,44,51,52)
InChIKeyAQALQHHTVJYUEB-UHFFFAOYSA-N
XLogP4.67
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 54.67
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 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide?
The IUPAC name of 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide (CID 164617274) is 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide.
What is the SMILES notation for 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide?
The canonical SMILES for 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide?
The InChIKey is AQALQHHTVJYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O6/c1-25(2)30-23-42-49-36(30)45-40(55-29-17-19-47(3)20-18-29)46-39(49)41-22-26-11-13-28(14-12-26)43-33(50)10-5-4-6-21-54-32-9-7-8-27-24-48(38(53)35(27)32)31-15-16-34(51)44-37(31)52/h7-9,11-14,23,25,29,31H,4-6,10,15-22,24H2,1-3H3,(H,43,50)(H,41,45,46)(H,44,51,52).
What are the key properties of 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide?
6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide has a molecular weight of 751.89 g/mol, XLogP of 4.67, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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]hexanamide is sourced from PubChem (CID 164617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).