cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane

C24H33N5O2 — CID 142447194

IUPACcyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
SMILESCC.CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C22H27N5O2.C2H6/c1-26-11-13-27(14-12-26)21-20(24-18-9-5-6-10-19(18)25-21)17(15-23)22(28)29-16-7-3-2-4-8-16;1-2/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3;1-2H3
InChIKeyRQNFTDCUVMIITK-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.89
Rot. Bonds4

About cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane

cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane (PubChem CID 142447194) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane.

Molecular Properties

Compound Namecyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
PubChem CID142447194
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Namecyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
SMILESCC.CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C22H27N5O2.C2H6/c1-26-11-13-27(14-12-26)21-20(24-18-9-5-6-10-19(18)25-21)17(15-23)22(28)29-16-7-3-2-4-8-16;1-2/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3;1-2H3
InChIKeyRQNFTDCUVMIITK-UHFFFAOYSA-N
XLogP3.89
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
cyclohexyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7183227
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
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
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
(2R)-2-cyano-N-cyclopropyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 931270
(2S)-2-cyano-N-cyclohexyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 6579345
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894943
(2S)-2-cyano-N-cyclohexyl-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 7367775

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane?
The IUPAC name of cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane (CID 142447194) is cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane.
What is the SMILES notation for cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane?
The canonical SMILES for cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane is CC.CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1.
What is the InChIKey of cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane?
The InChIKey is RQNFTDCUVMIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C2H6/c1-26-11-13-27(14-12-26)21-20(24-18-9-5-6-10-19(18)25-21)17(15-23)22(28)29-16-7-3-2-4-8-16;1-2/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3;1-2H3.
What are the key properties of cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane?
cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane has a molecular weight of 423.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane is sourced from PubChem (CID 142447194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).