[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H21N3O4 — CID 16608277

IUPAC[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C24H21N3O4/c28-21(26-20-8-2-6-18(14-20)24(30)27-19-10-11-19)15-31-22(29)12-9-17-5-1-4-16-7-3-13-25-23(16)17/h1-9,12-14,19H,10-11,15H2,(H,26,28)(H,27,30)/b12-9+
InChIKeyQCQFFPUTFQEJAU-FMIVXFBMSA-N
MW415.45 g/mol
LogP3.32
Rot. Bonds7

About [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608277) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608277
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C24H21N3O4/c28-21(26-20-8-2-6-18(14-20)24(30)27-19-10-11-19)15-31-22(29)12-9-17-5-1-4-16-7-3-13-25-23(16)17/h1-9,12-14,19H,10-11,15H2,(H,26,28)(H,27,30)/b12-9+
InChIKeyQCQFFPUTFQEJAU-FMIVXFBMSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608103
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608276
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[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-(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-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608277) is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is QCQFFPUTFQEJAU-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-21(26-20-8-2-6-18(14-20)24(30)27-19-10-11-19)15-31-22(29)12-9-17-5-1-4-16-7-3-13-25-23(16)17/h1-9,12-14,19H,10-11,15H2,(H,26,28)(H,27,30)/b12-9+.
What are the key properties of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).