2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate

C19H24N5O3+ — CID 7403781

IUPAC2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
SMILESCOCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1
InChIInChI=1S/C19H23N5O3/c1-23-7-9-24(10-8-23)18-17(14(13-20)19(25)27-12-11-26-2)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyBKNZVMSOKYDBCU-CQSZACIVSA-O
MW370.43 g/mol
LogP-0.24
Rot. Bonds6

About 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate

2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate (PubChem CID 7403781) has the molecular formula C19H24N5O3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
PubChem CID7403781
Molecular FormulaC19H24N5O3+
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
SMILESCOCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1
InChIInChI=1S/C19H23N5O3/c1-23-7-9-24(10-8-23)18-17(14(13-20)19(25)27-12-11-26-2)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyBKNZVMSOKYDBCU-CQSZACIVSA-O
XLogP-0.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749
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 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
[(2R)-1-methoxypropan-2-yl] (2R)-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 41032850
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894937

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate (CID 7403781) is 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate is COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1.
What is the InChIKey of 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is BKNZVMSOKYDBCU-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23N5O3/c1-23-7-9-24(10-8-23)18-17(14(13-20)19(25)27-12-11-26-2)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate?
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 7403781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).