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

C45H35F3N6O8 — CID 134481517

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CCOCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H35F3N6O8/c1-53-35-14-15-49-24-34(35)31-8-4-25(19-37(31)53)26-5-13-40(50-23-26)62-30-20-29(21-30)61-38-11-6-27(51-41(38)45(46,47)48)3-2-16-59-17-18-60-28-7-9-32-33(22-28)44(58)54(43(32)57)36-10-12-39(55)52-42(36)56/h4-9,11,13-15,19,22-24,29-30,36H,10,12,16-18,20-21H2,1H3,(H,52,55,56)
InChIKeyVQBMJWZMIMWFPD-UHFFFAOYSA-N
MW844.80 g/mol
LogP6.04
Rot. Bonds11

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione (PubChem CID 134481517) has the molecular formula C45H35F3N6O8 and a molecular weight of 844.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
PubChem CID134481517
Molecular FormulaC45H35F3N6O8
Molecular Weight844.80 g/mol
Exact Mass844.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CCOCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H35F3N6O8/c1-53-35-14-15-49-24-34(35)31-8-4-25(19-37(31)53)26-5-13-40(50-23-26)62-30-20-29(21-30)61-38-11-6-27(51-41(38)45(46,47)48)3-2-16-59-17-18-60-28-7-9-32-33(22-28)44(58)54(43(32)57)36-10-12-39(55)52-42(36)56/h4-9,11,13-15,19,22-24,29-30,36H,10,12,16-18,20-21H2,1H3,(H,52,55,56)
InChIKeyVQBMJWZMIMWFPD-UHFFFAOYSA-N
XLogP6.04
TPSA164.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.80
LogP ≤ 56.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]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-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione (CID 134481517) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(C#CCOCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5C(F)(F)F)C4)nc3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is VQBMJWZMIMWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35F3N6O8/c1-53-35-14-15-49-24-34(35)31-8-4-25(19-37(31)53)26-5-13-40(50-23-26)62-30-20-29(21-30)61-38-11-6-27(51-41(38)45(46,47)48)3-2-16-59-17-18-60-28-7-9-32-33(22-28)44(58)54(43(32)57)36-10-12-39(55)52-42(36)56/h4-9,11,13-15,19,22-24,29-30,36H,10,12,16-18,20-21H2,1H3,(H,52,55,56).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 844.80 g/mol, XLogP of 6.04, 11 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-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).