cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate

C23H29N5O2 — CID 135348643

IUPACcyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c1-27-11-13-28(14-12-27)22-21(25-19-9-5-6-10-20(19)26-22)18(15-24)23(29)30-16-17-7-3-2-4-8-17/h5-6,9-10,17-18H,2-4,7-8,11-14,16H2,1H3
InChIKeyOUSXXHXXDWCPJU-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.11
Rot. Bonds5

About cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate

cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate (PubChem CID 135348643) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
PubChem CID135348643
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Namecyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c1-27-11-13-28(14-12-27)22-21(25-19-9-5-6-10-20(19)26-22)18(15-24)23(29)30-16-17-7-3-2-4-8-17/h5-6,9-10,17-18H,2-4,7-8,11-14,16H2,1H3
InChIKeyOUSXXHXXDWCPJU-UHFFFAOYSA-N
XLogP3.11
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
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
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
(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
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
cyclohexyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7183227
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate (CID 135348643) is cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate is CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC2CCCCC2)CC1.
What is the InChIKey of cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is OUSXXHXXDWCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-27-11-13-28(14-12-27)22-21(25-19-9-5-6-10-20(19)26-22)18(15-24)23(29)30-16-17-7-3-2-4-8-17/h5-6,9-10,17-18H,2-4,7-8,11-14,16H2,1H3.
What are the key properties of cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 407.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 135348643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).