7-[[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]heptanamide

C41H51N9O6 — CID 164612514

IUPAC7-[[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]heptanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C41H51N9O6/c1-26(2)31-24-43-50-37(31)46-41(56-29-18-20-48(3)21-19-29)47-40(50)42-23-27-12-14-28(15-13-27)44-35(51)11-6-4-5-7-22-55-34-10-8-9-30-32(34)25-49(39(30)54)33-16-17-36(52)45-38(33)53/h8-10,12-15,24,26,29,33H,4-7,11,16-23,25H2,1-3H3,(H,44,51)(H,42,46,47)(H,45,52,53)
InChIKeyREEBZERREFABMH-UHFFFAOYSA-N
MW765.92 g/mol
LogP5.06
Rot. Bonds16

About 7-[[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]heptanamide

7-[[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]heptanamide (PubChem CID 164612514) has the molecular formula C41H51N9O6 and a molecular weight of 765.92 g/mol. Its IUPAC name is 7-[[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]heptanamide.

Molecular Properties

Compound Name7-[[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]heptanamide
PubChem CID164612514
Molecular FormulaC41H51N9O6
Molecular Weight765.92 g/mol
Exact Mass765.40
IUPAC Name7-[[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]heptanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C41H51N9O6/c1-26(2)31-24-43-50-37(31)46-41(56-29-18-20-48(3)21-19-29)47-40(50)42-23-27-12-14-28(15-13-27)44-35(51)11-6-4-5-7-22-55-34-10-8-9-30-32(34)25-49(39(30)54)33-16-17-36(52)45-38(33)53/h8-10,12-15,24,26,29,33H,4-7,11,16-23,25H2,1-3H3,(H,44,51)(H,42,46,47)(H,45,52,53)
InChIKeyREEBZERREFABMH-UHFFFAOYSA-N
XLogP5.06
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 55.06
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 7-[[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]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[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]heptanamide?
The IUPAC name of 7-[[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]heptanamide (CID 164612514) is 7-[[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]heptanamide.
What is the SMILES notation for 7-[[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]heptanamide?
The canonical SMILES for 7-[[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]heptanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 7-[[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]heptanamide?
The InChIKey is REEBZERREFABMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O6/c1-26(2)31-24-43-50-37(31)46-41(56-29-18-20-48(3)21-19-29)47-40(50)42-23-27-12-14-28(15-13-27)44-35(51)11-6-4-5-7-22-55-34-10-8-9-30-32(34)25-49(39(30)54)33-16-17-36(52)45-38(33)53/h8-10,12-15,24,26,29,33H,4-7,11,16-23,25H2,1-3H3,(H,44,51)(H,42,46,47)(H,45,52,53).
What are the key properties of 7-[[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]heptanamide?
7-[[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]heptanamide has a molecular weight of 765.92 g/mol, XLogP of 5.06, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[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]heptanamide is sourced from PubChem (CID 164612514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).