4-[7-[2-(dimethylamino)-3-[[[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 146396586

IUPAC4-[7-[2-(dimethylamino)-3-[[[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
SMILESCC(C)c1cnn2c(NCc3cccc(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C43H55N9O6/c1-27(2)32-26-45-52-38(32)47-43(58-30-20-22-50(5)23-21-30)48-42(52)44-25-29-15-11-14-28(37(29)49(3)4)13-9-7-6-8-10-24-57-34-17-12-16-31-36(34)41(56)51(40(31)55)33-18-19-35(53)46-39(33)54/h11-12,14-17,26-27,30,33H,6-10,13,18-25H2,1-5H3,(H,44,47,48)(H,46,53,54)
InChIKeyHMCOZSRLZLEMAN-UHFFFAOYSA-N
MW793.97 g/mol
LogP5.37
Rot. Bonds17

About 4-[7-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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 146396586) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is 4-[7-[2-(dimethylamino)-3-[[[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 Name4-[7-[2-(dimethylamino)-3-[[[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 CID146396586
Molecular FormulaC43H55N9O6
Molecular Weight793.97 g/mol
Exact Mass793.43
IUPAC Name4-[7-[2-(dimethylamino)-3-[[[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
SMILESCC(C)c1cnn2c(NCc3cccc(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C43H55N9O6/c1-27(2)32-26-45-52-38(32)47-43(58-30-20-22-50(5)23-21-30)48-42(52)44-25-29-15-11-14-28(37(29)49(3)4)13-9-7-6-8-10-24-57-34-17-12-16-31-36(34)41(56)51(40(31)55)33-18-19-35(53)46-39(33)54/h11-12,14-17,26-27,30,33H,6-10,13,18-25H2,1-5H3,(H,44,47,48)(H,46,53,54)
InChIKeyHMCOZSRLZLEMAN-UHFFFAOYSA-N
XLogP5.37
TPSA163.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[7-[2-(dimethylamino)-3-[[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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 146396586) is 4-[7-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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(NCc3cccc(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3N(C)C)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 4-[7-[2-(dimethylamino)-3-[[[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 HMCOZSRLZLEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N9O6/c1-27(2)32-26-45-52-38(32)47-43(58-30-20-22-50(5)23-21-30)48-42(52)44-25-29-15-11-14-28(37(29)49(3)4)13-9-7-6-8-10-24-57-34-17-12-16-31-36(34)41(56)51(40(31)55)33-18-19-35(53)46-39(33)54/h11-12,14-17,26-27,30,33H,6-10,13,18-25H2,1-5H3,(H,44,47,48)(H,46,53,54).
What are the key properties of 4-[7-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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-[2-(dimethylamino)-3-[[[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 146396586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).