2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione

C44H43F3N6O8 — CID 134481433

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OCCCOCCCN5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C44H43F3N6O8/c1-51-36-10-11-48-22-34(36)31-6-4-25(17-38(31)51)26-16-35(44(45,46)47)41(49-21-26)61-29-18-28(19-29)59-15-3-14-58-13-2-12-52-23-30(24-52)60-27-5-7-32-33(20-27)43(57)53(42(32)56)37-8-9-39(54)50-40(37)55/h4-7,10-11,16-17,20-22,28-30,37H,2-3,8-9,12-15,18-19,23-24H2,1H3,(H,50,54,55)
InChIKeyLIFHTJVKOPKOBO-UHFFFAOYSA-N
MW840.86 g/mol
LogP5.69
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione (PubChem CID 134481433) has the molecular formula C44H43F3N6O8 and a molecular weight of 840.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione
PubChem CID134481433
Molecular FormulaC44H43F3N6O8
Molecular Weight840.86 g/mol
Exact Mass840.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OCCCOCCCN5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C44H43F3N6O8/c1-51-36-10-11-48-22-34(36)31-6-4-25(17-38(31)51)26-16-35(44(45,46)47)41(49-21-26)61-29-18-28(19-29)59-15-3-14-58-13-2-12-52-23-30(24-52)60-27-5-7-32-33(20-27)43(57)53(42(32)56)37-8-9-39(54)50-40(37)55/h4-7,10-11,16-17,20-22,28-30,37H,2-3,8-9,12-15,18-19,23-24H2,1H3,(H,50,54,55)
InChIKeyLIFHTJVKOPKOBO-UHFFFAOYSA-N
XLogP5.69
TPSA154.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione (CID 134481433) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(OCCCOCCCN5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione?
The InChIKey is LIFHTJVKOPKOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3N6O8/c1-51-36-10-11-48-22-34(36)31-6-4-25(17-38(31)51)26-16-35(44(45,46)47)41(49-21-26)61-29-18-28(19-29)59-15-3-14-58-13-2-12-52-23-30(24-52)60-27-5-7-32-33(20-27)43(57)53(42(32)56)37-8-9-39(54)50-40(37)55/h4-7,10-11,16-17,20-22,28-30,37H,2-3,8-9,12-15,18-19,23-24H2,1H3,(H,50,54,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione has a molecular weight of 840.86 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propyl]azetidin-3-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 134481433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).