hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate

C22H28N4O2 — CID 662443

IUPAChexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C22H28N4O2/c1-2-3-4-10-15-28-22(27)17(16-23)20-21(26-13-8-5-9-14-26)25-19-12-7-6-11-18(19)24-20/h6-7,11-12,17H,2-5,8-10,13-15H2,1H3
InChIKeySSRUDYZBDPEOFM-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.35
Rot. Bonds8

About hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate

hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate (PubChem CID 662443) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namehexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate
PubChem CID662443
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namehexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C22H28N4O2/c1-2-3-4-10-15-28-22(27)17(16-23)20-21(26-13-8-5-9-14-26)25-19-12-7-6-11-18(19)24-20/h6-7,11-12,17H,2-5,8-10,13-15H2,1H3
InChIKeySSRUDYZBDPEOFM-UHFFFAOYSA-N
XLogP4.35
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 663281
CID 663281
CID 662387
CID 662387
CID 663230
CID 663230
CID 659480
CID 659480
CID 659515
CID 659515
CID 659743
CID 659743
CID 660313
CID 660313
CID 660374
CID 660374
CID 660397
CID 660397
CID 660457
CID 660457
CID 660522
CID 660522
CID 660535
CID 660535

Frequently Asked Questions

What is the IUPAC name of hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate?
The IUPAC name of hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate (CID 662443) is hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate.
What is the SMILES notation for hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate?
The canonical SMILES for hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate is CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1.
What is the InChIKey of hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate?
The InChIKey is SSRUDYZBDPEOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-3-4-10-15-28-22(27)17(16-23)20-21(26-13-8-5-9-14-26)25-19-12-7-6-11-18(19)24-20/h6-7,11-12,17H,2-5,8-10,13-15H2,1H3.
What are the key properties of hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate?
hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate has a molecular weight of 380.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate is sourced from PubChem (CID 662443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).