7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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

C41H51N9O5 — CID 153403663

IUPAC7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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)CCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C41H51N9O5/c1-26(2)32-24-43-50-37(32)46-41(55-30-19-21-48(3)22-20-30)47-40(50)42-23-27-13-15-29(16-14-27)44-35(51)12-7-5-4-6-9-28-10-8-11-31-33(28)25-49(39(31)54)34-17-18-36(52)45-38(34)53/h8,10-11,13-16,24,26,30,34H,4-7,9,12,17-23,25H2,1-3H3,(H,44,51)(H,42,46,47)(H,45,52,53)
InChIKeyTUFMZPWLCZNPPG-UHFFFAOYSA-N
MW749.92 g/mol
LogP5.23
Rot. Bonds15

About 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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]-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 153403663) has the molecular formula C41H51N9O5 and a molecular weight of 749.92 g/mol. Its IUPAC name is 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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]-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 CID153403663
Molecular FormulaC41H51N9O5
Molecular Weight749.92 g/mol
Exact Mass749.40
IUPAC Name7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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)CCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C41H51N9O5/c1-26(2)32-24-43-50-37(32)46-41(55-30-19-21-48(3)22-20-30)47-40(50)42-23-27-13-15-29(16-14-27)44-35(51)12-7-5-4-6-9-28-10-8-11-31-33(28)25-49(39(31)54)34-17-18-36(52)45-38(34)53/h8,10-11,13-16,24,26,30,34H,4-7,9,12,17-23,25H2,1-3H3,(H,44,51)(H,42,46,47)(H,45,52,53)
InChIKeyTUFMZPWLCZNPPG-UHFFFAOYSA-N
XLogP5.23
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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]-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]-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 153403663) is 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-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]-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]-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)CCCCCCc4cccc5c4CN(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]-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 TUFMZPWLCZNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O5/c1-26(2)32-24-43-50-37(32)46-41(55-30-19-21-48(3)22-20-30)47-40(50)42-23-27-13-15-29(16-14-27)44-35(51)12-7-5-4-6-9-28-10-8-11-31-33(28)25-49(39(31)54)34-17-18-36(52)45-38(34)53/h8,10-11,13-16,24,26,30,34H,4-7,9,12,17-23,25H2,1-3H3,(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]-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]-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 749.92 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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]-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 153403663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).