3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C42H44F3N5O9 — CID 134492869

IUPAC3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCCCC(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)C(F)(F)F)nc3)cc21
InChIInChI=1S/C42H44F3N5O9/c1-49-33-13-14-46-25-32(33)29-8-5-26(22-35(29)49)27-6-12-38(47-24-27)58-21-20-57-19-18-56-17-16-55-15-3-2-4-36(42(43,44)45)59-28-7-9-30-31(23-28)41(54)50(40(30)53)34-10-11-37(51)48-39(34)52/h5-9,12-14,22-25,34,36,40,53H,2-4,10-11,15-21H2,1H3,(H,48,51,52)
InChIKeySCYPJAMAXFEYEZ-UHFFFAOYSA-N
MW819.83 g/mol
LogP5.65
Rot. Bonds19

About 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134492869) has the molecular formula C42H44F3N5O9 and a molecular weight of 819.83 g/mol. Its IUPAC name is 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134492869
Molecular FormulaC42H44F3N5O9
Molecular Weight819.83 g/mol
Exact Mass819.31
IUPAC Name3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCCCC(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)C(F)(F)F)nc3)cc21
InChIInChI=1S/C42H44F3N5O9/c1-49-33-13-14-46-25-32(33)29-8-5-26(22-35(29)49)27-6-12-38(47-24-27)58-21-20-57-19-18-56-17-16-55-15-3-2-4-36(42(43,44)45)59-28-7-9-30-31(23-28)41(54)50(40(30)53)34-10-11-37(51)48-39(34)52/h5-9,12-14,22-25,34,36,40,53H,2-4,10-11,15-21H2,1H3,(H,48,51,52)
InChIKeySCYPJAMAXFEYEZ-UHFFFAOYSA-N
XLogP5.65
TPSA163.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.83
LogP ≤ 55.65
H-Bond Donors ≤ 52
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 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134492869) is 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCCCC(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)C(F)(F)F)nc3)cc21.
What is the InChIKey of 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SCYPJAMAXFEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N5O9/c1-49-33-13-14-46-25-32(33)29-8-5-26(22-35(29)49)27-6-12-38(47-24-27)58-21-20-57-19-18-56-17-16-55-15-3-2-4-36(42(43,44)45)59-28-7-9-30-31(23-28)41(54)50(40(30)53)34-10-11-37(51)48-39(34)52/h5-9,12-14,22-25,34,36,40,53H,2-4,10-11,15-21H2,1H3,(H,48,51,52).
What are the key properties of 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 819.83 g/mol, XLogP of 5.65, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-3-oxo-5-[1,1,1-trifluoro-6-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134492869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).