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

C46H36F3N7O7 — CID 134481330

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(Oc5ccc(C#CCOC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)nc5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C46H36F3N7O7/c1-54-38-12-13-50-22-36(38)33-8-4-25(16-40(33)54)26-15-37(46(47,48)49)43(52-20-26)63-31-18-30(19-31)62-29-7-5-27(51-21-29)3-2-14-61-32-23-55(24-32)28-6-9-34-35(17-28)45(60)56(44(34)59)39-10-11-41(57)53-42(39)58/h4-9,12-13,15-17,20-22,30-32,39H,10-11,14,18-19,23-24H2,1H3,(H,53,57,58)
InChIKeyUYSXLKVRGNQMCH-UHFFFAOYSA-N
MW855.83 g/mol
LogP5.85
Rot. Bonds9

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 134481330) has the molecular formula C46H36F3N7O7 and a molecular weight of 855.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione
PubChem CID134481330
Molecular FormulaC46H36F3N7O7
Molecular Weight855.83 g/mol
Exact Mass855.26
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(Oc5ccc(C#CCOC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)nc5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C46H36F3N7O7/c1-54-38-12-13-50-22-36(38)33-8-4-25(16-40(33)54)26-15-37(46(47,48)49)43(52-20-26)63-31-18-30(19-31)62-29-7-5-27(51-21-29)3-2-14-61-32-23-55(24-32)28-6-9-34-35(17-28)45(60)56(44(34)59)39-10-11-41(57)53-42(39)58/h4-9,12-13,15-17,20-22,30-32,39H,10-11,14,18-19,23-24H2,1H3,(H,53,57,58)
InChIKeyUYSXLKVRGNQMCH-UHFFFAOYSA-N
XLogP5.85
TPSA158.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.83
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione (CID 134481330) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(Oc5ccc(C#CCOC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)nc5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is UYSXLKVRGNQMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36F3N7O7/c1-54-38-12-13-50-22-36(38)33-8-4-25(16-40(33)54)26-15-37(46(47,48)49)43(52-20-26)63-31-18-30(19-31)62-29-7-5-27(51-21-29)3-2-14-61-32-23-55(24-32)28-6-9-34-35(17-28)45(60)56(44(34)59)39-10-11-41(57)53-42(39)58/h4-9,12-13,15-17,20-22,30-32,39H,10-11,14,18-19,23-24H2,1H3,(H,53,57,58).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 855.83 g/mol, XLogP of 5.85, 9 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-[3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134481330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).