1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one

C29H48N4O4 — CID 130207187

IUPAC1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCCCC(CCC(CCCCN1CCCC1=O)N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C29H48N4O4/c34-26-12-6-20-30(26)18-4-1-2-10-24(32-22-8-14-28(32)36)16-17-25(33-23-9-15-29(33)37)11-3-5-19-31-21-7-13-27(31)35/h24-25H,1-23H2
InChIKeyWNSYOIHWIMMCHP-UHFFFAOYSA-N
MW516.73 g/mol
LogP3.72
Rot. Bonds16

About 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one

1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one (PubChem CID 130207187) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one
PubChem CID130207187
Molecular FormulaC29H48N4O4
Molecular Weight516.73 g/mol
Exact Mass516.37
IUPAC Name1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCCCC(CCC(CCCCN1CCCC1=O)N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C29H48N4O4/c34-26-12-6-20-30(26)18-4-1-2-10-24(32-22-8-14-28(32)36)16-17-25(33-23-9-15-29(33)37)11-3-5-19-31-21-7-13-27(31)35/h24-25H,1-23H2
InChIKeyWNSYOIHWIMMCHP-UHFFFAOYSA-N
XLogP3.72
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-decan-3-ylpyrrolidin-2-one
CID 175032444
1-(4-aminobutyl)pyrrolidin-2-one;hydrochloride
CID 56604167
1-[3,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)decyl]pyrrolidin-2-one
CID 170898795
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239
1-(5-hydroxy-4-methylpentyl)pyrrolidin-2-one
CID 106159349
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076
1-(4-sulfanylhexyl)pyrrolidin-2-one
CID 141416613

Frequently Asked Questions

What is the IUPAC name of 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one?
The IUPAC name of 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one (CID 130207187) is 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one?
The canonical SMILES for 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one is O=C1CCCN1CCCCCC(CCC(CCCCN1CCCC1=O)N1CCCC1=O)N1CCCC1=O.
What is the InChIKey of 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one?
The InChIKey is WNSYOIHWIMMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O4/c34-26-12-6-20-30(26)18-4-1-2-10-24(32-22-8-14-28(32)36)16-17-25(33-23-9-15-29(33)37)11-3-5-19-31-21-7-13-27(31)35/h24-25H,1-23H2.
What are the key properties of 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one?
1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one has a molecular weight of 516.73 g/mol, XLogP of 3.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,9,13-tris(2-oxopyrrolidin-1-yl)tridecyl]pyrrolidin-2-one is sourced from PubChem (CID 130207187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).