4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C21H20N2O4 — CID 138656547

IUPAC4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(O)c(O)c2)cc2ncccc12)C1CNC(=O)C1
InChIInChI=1S/C21H20N2O4/c1-12(15-10-21(26)23-11-15)27-20-9-14(7-17-16(20)3-2-6-22-17)13-4-5-18(24)19(25)8-13/h2-9,12,15,24-25H,10-11H2,1H3,(H,23,26)
InChIKeyDUBYYAFFLFSYAI-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.22
Rot. Bonds4

About 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 138656547) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID138656547
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2ccc(O)c(O)c2)cc2ncccc12)C1CNC(=O)C1
InChIInChI=1S/C21H20N2O4/c1-12(15-10-21(26)23-11-15)27-20-9-14(7-17-16(20)3-2-6-22-17)13-4-5-18(24)19(25)8-13/h2-9,12,15,24-25H,10-11H2,1H3,(H,23,26)
InChIKeyDUBYYAFFLFSYAI-UHFFFAOYSA-N
XLogP3.22
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 138656547) is 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2ccc(O)c(O)c2)cc2ncccc12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is DUBYYAFFLFSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12(15-10-21(26)23-11-15)27-20-9-14(7-17-16(20)3-2-6-22-17)13-4-5-18(24)19(25)8-13/h2-9,12,15,24-25H,10-11H2,1H3,(H,23,26).
What are the key properties of 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 364.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-(3,4-dihydroxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 138656547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).