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

C44H44F2N6O8 — CID 134481313

IUPAC5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CC(F)(F)COCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21
InChIInChI=1S/C44H44F2N6O8/c1-50-36-10-13-47-23-35(36)32-5-2-26(18-38(32)50)27-3-9-40(48-22-27)60-31-19-30(20-31)59-28-11-14-51(15-12-28)24-44(45,46)25-57-16-17-58-29-4-6-33-34(21-29)43(56)52(42(33)55)37-7-8-39(53)49-41(37)54/h2-6,9-10,13,18,21-23,28,30-31,37H,7-8,11-12,14-17,19-20,24-25H2,1H3,(H,49,53,54)
InChIKeyQQKQXNAKLSQLCU-UHFFFAOYSA-N
MW822.87 g/mol
LogP5.31
Rot. Bonds14

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

5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481313) has the molecular formula C44H44F2N6O8 and a molecular weight of 822.87 g/mol. Its IUPAC name is 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481313
Molecular FormulaC44H44F2N6O8
Molecular Weight822.87 g/mol
Exact Mass822.32
IUPAC Name5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CC(F)(F)COCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21
InChIInChI=1S/C44H44F2N6O8/c1-50-36-10-13-47-23-35(36)32-5-2-26(18-38(32)50)27-3-9-40(48-22-27)60-31-19-30(20-31)59-28-11-14-51(15-12-28)24-44(45,46)25-57-16-17-58-29-4-6-33-34(21-29)43(56)52(42(33)55)37-7-8-39(53)49-41(37)54/h2-6,9-10,13,18,21-23,28,30-31,37H,7-8,11-12,14-17,19-20,24-25H2,1H3,(H,49,53,54)
InChIKeyQQKQXNAKLSQLCU-UHFFFAOYSA-N
XLogP5.31
TPSA154.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 55.31
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'}

Analyze 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-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 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481313) is 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CC(F)(F)COCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21.
What is the InChIKey of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QQKQXNAKLSQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N6O8/c1-50-36-10-13-47-23-35(36)32-5-2-26(18-38(32)50)27-3-9-40(48-22-27)60-31-19-30(20-31)59-28-11-14-51(15-12-28)24-44(45,46)25-57-16-17-58-29-4-6-33-34(21-29)43(56)52(42(33)55)37-7-8-39(53)49-41(37)54/h2-6,9-10,13,18,21-23,28,30-31,37H,7-8,11-12,14-17,19-20,24-25H2,1H3,(H,49,53,54).
What are the key properties of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 822.87 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).