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

C50H53N7O8 — CID 59993687

IUPAC(2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
SMILESO=C(CCCCCCCCCCOCC(COc1ccnc(-c2ccccn2)c1)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C50H53N7O8/c58-47-19-20-48(59)57(47)65-49(60)18-7-5-3-1-2-4-6-14-30-61-34-50(35-62-38-21-27-54-44(31-38)41-15-8-11-24-51-41,36-63-39-22-28-55-45(32-39)42-16-9-12-25-52-42)37-64-40-23-29-56-46(33-40)43-17-10-13-26-53-43/h8-13,15-17,21-29,31-33H,1-7,14,18-20,30,34-37H2
InChIKeySKIIEZQRENIIGJ-UHFFFAOYSA-N
MW880.02 g/mol
LogP8.72
Rot. Bonds26

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

(2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate (PubChem CID 59993687) has the molecular formula C50H53N7O8 and a molecular weight of 880.02 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
PubChem CID59993687
Molecular FormulaC50H53N7O8
Molecular Weight880.02 g/mol
Exact Mass879.40
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate
SMILESO=C(CCCCCCCCCCOCC(COc1ccnc(-c2ccccn2)c1)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C50H53N7O8/c58-47-19-20-48(59)57(47)65-49(60)18-7-5-3-1-2-4-6-14-30-61-34-50(35-62-38-21-27-54-44(31-38)41-15-8-11-24-51-41,36-63-39-22-28-55-45(32-39)42-16-9-12-25-52-42)37-64-40-23-29-56-46(33-40)43-17-10-13-26-53-43/h8-13,15-17,21-29,31-33H,1-7,14,18-20,30,34-37H2
InChIKeySKIIEZQRENIIGJ-UHFFFAOYSA-N
XLogP8.72
TPSA177.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate (CID 59993687) is (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate is O=C(CCCCCCCCCCOCC(COc1ccnc(-c2ccccn2)c1)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
The InChIKey is SKIIEZQRENIIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N7O8/c58-47-19-20-48(59)57(47)65-49(60)18-7-5-3-1-2-4-6-14-30-61-34-50(35-62-38-21-27-54-44(31-38)41-15-8-11-24-51-41,36-63-39-22-28-55-45(32-39)42-16-9-12-25-52-42)37-64-40-23-29-56-46(33-40)43-17-10-13-26-53-43/h8-13,15-17,21-29,31-33H,1-7,14,18-20,30,34-37H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate?
(2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate has a molecular weight of 880.02 g/mol, XLogP of 8.72, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoate is sourced from PubChem (CID 59993687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).