cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate

C22H27N5O2 — CID 135348554

IUPACcyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCC1CCCCC1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C22H27N5O2/c23-14-17(22(28)29-15-16-6-2-1-3-7-16)20-21(27-12-10-24-11-13-27)26-19-9-5-4-8-18(19)25-20/h4-5,8-9,16-17,24H,1-3,6-7,10-13,15H2
InChIKeyMNNLNRXFQXSKAI-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.77
Rot. Bonds5

About cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate

cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate (PubChem CID 135348554) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
PubChem CID135348554
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Namecyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCC1CCCCC1)c1nc2ccccc2nc1N1CCNCC1
InChIInChI=1S/C22H27N5O2/c23-14-17(22(28)29-15-16-6-2-1-3-7-16)20-21(27-12-10-24-11-13-27)26-19-9-5-4-8-18(19)25-20/h4-5,8-9,16-17,24H,1-3,6-7,10-13,15H2
InChIKeyMNNLNRXFQXSKAI-UHFFFAOYSA-N
XLogP2.77
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The IUPAC name of cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate (CID 135348554) is cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The canonical SMILES for cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate is N#CC(C(=O)OCC1CCCCC1)c1nc2ccccc2nc1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
The InChIKey is MNNLNRXFQXSKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c23-14-17(22(28)29-15-16-6-2-1-3-7-16)20-21(27-12-10-24-11-13-27)26-19-9-5-4-8-18(19)25-20/h4-5,8-9,16-17,24H,1-3,6-7,10-13,15H2.
What are the key properties of cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate?
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate has a molecular weight of 393.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 135348554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).