(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate

C40H47N5O8 — CID 11982261

IUPAC(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
SMILESO=C(CCCCCCCCCCOCC(CO)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C40H47N5O8/c46-27-40(29-51-31-18-22-43-35(25-31)33-13-8-10-20-41-33,30-52-32-19-23-44-36(26-32)34-14-9-11-21-42-34)28-50-24-12-6-4-2-1-3-5-7-15-39(49)53-45-37(47)16-17-38(45)48/h8-11,13-14,18-23,25-26,46H,1-7,12,15-17,24,27-30H2
InChIKeyFGXZYKLEVIFRHL-UHFFFAOYSA-N
MW725.84 g/mol
LogP6.17
Rot. Bonds23

About (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate

(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate (PubChem CID 11982261) has the molecular formula C40H47N5O8 and a molecular weight of 725.84 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
PubChem CID11982261
Molecular FormulaC40H47N5O8
Molecular Weight725.84 g/mol
Exact Mass725.34
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
SMILESO=C(CCCCCCCCCCOCC(CO)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C40H47N5O8/c46-27-40(29-51-31-18-22-43-35(25-31)33-13-8-10-20-41-33,30-52-32-19-23-44-36(26-32)34-14-9-11-21-42-34)28-50-24-12-6-4-2-1-3-5-7-15-39(49)53-45-37(47)16-17-38(45)48/h8-11,13-14,18-23,25-26,46H,1-7,12,15-17,24,27-30H2
InChIKeyFGXZYKLEVIFRHL-UHFFFAOYSA-N
XLogP6.17
TPSA163.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate (CID 11982261) is (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate is O=C(CCCCCCCCCCOCC(CO)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The InChIKey is FGXZYKLEVIFRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O8/c46-27-40(29-51-31-18-22-43-35(25-31)33-13-8-10-20-41-33,30-52-32-19-23-44-36(26-32)34-14-9-11-21-42-34)28-50-24-12-6-4-2-1-3-5-7-15-39(49)53-45-37(47)16-17-38(45)48/h8-11,13-14,18-23,25-26,46H,1-7,12,15-17,24,27-30H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
(2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate has a molecular weight of 725.84 g/mol, XLogP of 6.17, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 11-[2-(hydroxymethyl)-3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2-[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate is sourced from PubChem (CID 11982261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).