prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

C24H22ClN5O2 — CID 3249791

IUPACprop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H22ClN5O2/c1-2-14-32-24(31)19(16-26)22-23(28-21-9-4-3-8-20(21)27-22)30-12-10-29(11-13-30)18-7-5-6-17(25)15-18/h2-9,15,19H,1,10-14H2
InChIKeyVBYVZASMHUUGIH-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.95
Rot. Bonds6

About prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 3249791) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
PubChem CID3249791
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Nameprop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H22ClN5O2/c1-2-14-32-24(31)19(16-26)22-23(28-21-9-4-3-8-20(21)27-22)30-12-10-29(11-13-30)18-7-5-6-17(25)15-18/h2-9,15,19H,1,10-14H2
InChIKeyVBYVZASMHUUGIH-UHFFFAOYSA-N
XLogP3.95
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
CID 3847897
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 660491
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 2022000

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (CID 3249791) is prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is VBYVZASMHUUGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-2-14-32-24(31)19(16-26)22-23(28-21-9-4-3-8-20(21)27-22)30-12-10-29(11-13-30)18-7-5-6-17(25)15-18/h2-9,15,19H,1,10-14H2.
What are the key properties of prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 447.93 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 3249791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).