benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate

C24H24N4O3 — CID 135348607

IUPACbenzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate
SMILESCN1CCN(c2[nH]c3ccccc3c(=O)c2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H24N4O3/c1-27-11-13-28(14-12-27)23-21(22(29)18-9-5-6-10-20(18)26-23)19(15-25)24(30)31-16-17-7-3-2-4-8-17/h2-10,19H,11-14,16H2,1H3,(H,26,29)
InChIKeyHDEQDOKWFZSZIP-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.63
Rot. Bonds5

About benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate

benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate (PubChem CID 135348607) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate
PubChem CID135348607
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Namebenzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate
SMILESCN1CCN(c2[nH]c3ccccc3c(=O)c2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H24N4O3/c1-27-11-13-28(14-12-27)23-21(22(29)18-9-5-6-10-20(18)26-23)19(15-25)24(30)31-16-17-7-3-2-4-8-17/h2-10,19H,11-14,16H2,1H3,(H,26,29)
InChIKeyHDEQDOKWFZSZIP-UHFFFAOYSA-N
XLogP2.63
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
CID 142447186
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
CID 135348765
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
benzyl 2-(4-methylpiperazin-1-yl)-2-phenylacetate
CID 66648860
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
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
CID 70042094
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
CID 135348575
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate?
The IUPAC name of benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate (CID 135348607) is benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate.
What is the SMILES notation for benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate?
The canonical SMILES for benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate is CN1CCN(c2[nH]c3ccccc3c(=O)c2C(C#N)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate?
The InChIKey is HDEQDOKWFZSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-27-11-13-28(14-12-27)23-21(22(29)18-9-5-6-10-20(18)26-23)19(15-25)24(30)31-16-17-7-3-2-4-8-17/h2-10,19H,11-14,16H2,1H3,(H,26,29).
What are the key properties of benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate?
benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate has a molecular weight of 416.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate is sourced from PubChem (CID 135348607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).