pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate

C21H20N6O2 — CID 164711566

IUPACpyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCc1ccncc1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C21H20N6O2/c22-13-16(21(28)29-14-15-5-7-23-8-6-15)19-20(27-11-9-24-10-12-27)26-18-4-2-1-3-17(18)25-19/h1-8,16,24H,9-12,14H2
InChIKeyOQAFQVNHLJJJDL-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.78
Rot. Bonds5

About pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate

pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate (PubChem CID 164711566) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
PubChem CID164711566
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Namepyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCc1ccncc1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C21H20N6O2/c22-13-16(21(28)29-14-15-5-7-23-8-6-15)19-20(27-11-9-24-10-12-27)26-18-4-2-1-3-17(18)25-19/h1-8,16,24H,9-12,14H2
InChIKeyOQAFQVNHLJJJDL-UHFFFAOYSA-N
XLogP1.78
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate
CID 142447184
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
CID 135348765
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The IUPAC name of pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate (CID 164711566) is pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The canonical SMILES for pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate is N#CC(C(=O)OCc1ccncc1)c1nc2ccccc2nc1N1CCNCC1.
What is the InChIKey of pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The InChIKey is OQAFQVNHLJJJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-13-16(21(28)29-14-15-5-7-23-8-6-15)19-20(27-11-9-24-10-12-27)26-18-4-2-1-3-17(18)25-19/h1-8,16,24H,9-12,14H2.
What are the key properties of pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate has a molecular weight of 388.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 164711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).