benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate

C24H25N5O2 — CID 135348575

IUPACbenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
SMILESCN1CCN(c2nc3ccccc3nc2C(C)(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H25N5O2/c1-24(17-25,23(30)31-16-18-8-4-3-5-9-18)21-22(29-14-12-28(2)13-15-29)27-20-11-7-6-10-19(20)26-21/h3-11H,12-16H2,1-2H3
InChIKeyYOAZOABDGIHKFU-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.91
Rot. Bonds5

About benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate (PubChem CID 135348575) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
PubChem CID135348575
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
SMILESCN1CCN(c2nc3ccccc3nc2C(C)(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H25N5O2/c1-24(17-25,23(30)31-16-18-8-4-3-5-9-18)21-22(29-14-12-28(2)13-15-29)27-20-11-7-6-10-19(20)26-21/h3-11H,12-16H2,1-2H3
InChIKeyYOAZOABDGIHKFU-UHFFFAOYSA-N
XLogP2.91
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
CID 135348765
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
CID 142447186
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
CID 142447194
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate
CID 146657020
benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
2-bromo-3-(4-methylpiperazin-1-yl)quinoxaline
CID 71662745

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate?
The IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate (CID 135348575) is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate?
The canonical SMILES for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate is CN1CCN(c2nc3ccccc3nc2C(C)(C#N)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate?
The InChIKey is YOAZOABDGIHKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-24(17-25,23(30)31-16-18-8-4-3-5-9-18)21-22(29-14-12-28(2)13-15-29)27-20-11-7-6-10-19(20)26-21/h3-11H,12-16H2,1-2H3.
What are the key properties of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate?
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate has a molecular weight of 415.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 135348575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).