4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H55N9O6 — CID 146396587

About 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146396587) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 146396587
• Molecular Formula: C43H55N9O6
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(C)c1cnn2c(NCc3ccc(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3N(C)C)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C43H55N9O6/c1-27(2)32-26-45-52-38(32)47-43(58-30-19-21-50(5)22-20-30)48-42(52)44-25-29-16-15-28(24-34(29)49(3)4)12-9-7-6-8-10-23-57-35-14-11-13-31-37(35)41(56)51(40(31)55)33-17-18-36(53)46-39(33)54/h11,13-16,24,26-27,30,33H,6-10,12,17-23,25H2,1-5H3,(H,44,47,48)(H,46,53,54)
• InChIKey: MOZKRQKPXUIQHX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 163.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146396587) is 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)c1cnn2c(NCc3ccc(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3N(C)C)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MOZKRQKPXUIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N9O6/c1-27(2)32-26-45-52-38(32)47-43(58-30-19-21-50(5)22-20-30)48-42(52)44-25-29-16-15-28(24-34(29)49(3)4)12-9-7-6-8-10-23-57-35-14-11-13-31-37(35)41(56)51(40(31)55)33-17-18-36(53)46-39(33)54/h11,13-16,24,26-27,30,33H,6-10,12,17-23,25H2,1-5H3,(H,44,47,48)(H,46,53,54).

What are the key properties of 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 793.97 g/mol, XLogP of 5.37, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-(dimethylamino)-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146396587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).