[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H21N3O4 — CID 16608276

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C24H21N3O4/c28-21(26-19-8-2-9-20(15-19)27-14-4-10-22(27)29)16-31-23(30)12-11-18-6-1-5-17-7-3-13-25-24(17)18/h1-3,5-9,11-13,15H,4,10,14,16H2,(H,26,28)/b12-11+
InChIKeyNQJSSWRAWVAJEJ-VAWYXSNFSA-N
MW415.45 g/mol
LogP3.56
Rot. Bonds6

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608276) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608276
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C24H21N3O4/c28-21(26-19-8-2-9-20(15-19)27-14-4-10-22(27)29)16-31-23(30)12-11-18-6-1-5-17-7-3-13-25-24(17)18/h1-3,5-9,11-13,15H,4,10,14,16H2,(H,26,28)/b12-11+
InChIKeyNQJSSWRAWVAJEJ-VAWYXSNFSA-N
XLogP3.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608277
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608163
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 36698957
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16577522
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-phenoxypyridine-3-carboxylate
CID 36609935
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617777
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608276) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is NQJSSWRAWVAJEJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-21(26-19-8-2-9-20(15-19)27-14-4-10-22(27)29)16-31-23(30)12-11-18-6-1-5-17-7-3-13-25-24(17)18/h1-3,5-9,11-13,15H,4,10,14,16H2,(H,26,28)/b12-11+.
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).