ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate

C26H28N6O3 — CID 659673

IUPACethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C26H28N6O3/c1-2-35-26(34)32-16-14-31(15-17-32)24-23(29-21-10-6-7-11-22(21)30-24)20(18-27)25(33)28-13-12-19-8-4-3-5-9-19/h3-11,20H,2,12-17H2,1H3,(H,28,33)
InChIKeyDJBLSQCVELBQEJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.87
Rot. Bonds7

About ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 659673) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID659673
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nameethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C26H28N6O3/c1-2-35-26(34)32-16-14-31(15-17-32)24-23(29-21-10-6-7-11-22(21)30-24)20(18-27)25(33)28-13-12-19-8-4-3-5-9-19/h3-11,20H,2,12-17H2,1H3,(H,28,33)
InChIKeyDJBLSQCVELBQEJ-UHFFFAOYSA-N
XLogP2.87
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate (CID 659673) is ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is DJBLSQCVELBQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-35-26(34)32-16-14-31(15-17-32)24-23(29-21-10-6-7-11-22(21)30-24)20(18-27)25(33)28-13-12-19-8-4-3-5-9-19/h3-11,20H,2,12-17H2,1H3,(H,28,33).
What are the key properties of ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).