9-[[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]nonanamide

C43H55N9O6 — CID 146396697

IUPAC9-[[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]nonanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C43H55N9O6/c1-28(2)33-26-45-52-39(33)48-43(58-31-20-22-50(3)23-21-31)49-42(52)44-25-29-14-16-30(17-15-29)46-37(53)13-8-6-4-5-7-9-24-57-36-12-10-11-32-34(36)27-51(41(32)56)35-18-19-38(54)47-40(35)55/h10-12,14-17,26,28,31,35H,4-9,13,18-25,27H2,1-3H3,(H,46,53)(H,44,48,49)(H,47,54,55)
InChIKeyXUHSUWGMAVADJU-UHFFFAOYSA-N
MW793.97 g/mol
LogP5.84
Rot. Bonds18

About 9-[[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]nonanamide

9-[[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]nonanamide (PubChem CID 146396697) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is 9-[[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]nonanamide.

Molecular Properties

Compound Name9-[[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]nonanamide
PubChem CID146396697
Molecular FormulaC43H55N9O6
Molecular Weight793.97 g/mol
Exact Mass793.43
IUPAC Name9-[[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]nonanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C43H55N9O6/c1-28(2)33-26-45-52-39(33)48-43(58-31-20-22-50(3)23-21-31)49-42(52)44-25-29-14-16-30(17-15-29)46-37(53)13-8-6-4-5-7-9-24-57-36-12-10-11-32-34(36)27-51(41(32)56)35-18-19-38(54)47-40(35)55/h10-12,14-17,26,28,31,35H,4-9,13,18-25,27H2,1-3H3,(H,46,53)(H,44,48,49)(H,47,54,55)
InChIKeyXUHSUWGMAVADJU-UHFFFAOYSA-N
XLogP5.84
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 55.84
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 9-[[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]nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[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]nonanamide?
The IUPAC name of 9-[[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]nonanamide (CID 146396697) is 9-[[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]nonanamide.
What is the SMILES notation for 9-[[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]nonanamide?
The canonical SMILES for 9-[[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]nonanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 9-[[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]nonanamide?
The InChIKey is XUHSUWGMAVADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N9O6/c1-28(2)33-26-45-52-39(33)48-43(58-31-20-22-50(3)23-21-31)49-42(52)44-25-29-14-16-30(17-15-29)46-37(53)13-8-6-4-5-7-9-24-57-36-12-10-11-32-34(36)27-51(41(32)56)35-18-19-38(54)47-40(35)55/h10-12,14-17,26,28,31,35H,4-9,13,18-25,27H2,1-3H3,(H,46,53)(H,44,48,49)(H,47,54,55).
What are the key properties of 9-[[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]nonanamide?
9-[[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]nonanamide has a molecular weight of 793.97 g/mol, XLogP of 5.84, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[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]nonanamide is sourced from PubChem (CID 146396697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).