hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate

C21H26N4O3 — CID 663174

IUPAChexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C21H26N4O3/c1-2-3-4-7-12-28-21(26)16(15-22)19-20(25-10-13-27-14-11-25)24-18-9-6-5-8-17(18)23-19/h5-6,8-9,16H,2-4,7,10-14H2,1H3
InChIKeyVIUDPZBXTYZPHE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.20
Rot. Bonds8

About hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate

hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate (PubChem CID 663174) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namehexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
PubChem CID663174
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namehexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C21H26N4O3/c1-2-3-4-7-12-28-21(26)16(15-22)19-20(25-10-13-27-14-11-25)24-18-9-6-5-8-17(18)23-19/h5-6,8-9,16H,2-4,7,10-14H2,1H3
InChIKeyVIUDPZBXTYZPHE-UHFFFAOYSA-N
XLogP3.20
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The IUPAC name of hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate (CID 663174) is hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The canonical SMILES for hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate is CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1.
What is the InChIKey of hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
The InChIKey is VIUDPZBXTYZPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-3-4-7-12-28-21(26)16(15-22)19-20(25-10-13-27-14-11-25)24-18-9-6-5-8-17(18)23-19/h5-6,8-9,16H,2-4,7,10-14H2,1H3.
What are the key properties of hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate?
hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate has a molecular weight of 382.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-cyano-2-(3-morpholin-4-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 663174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).