1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one

C21H29N3O — CID 162108292

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one
SMILESCc1nc2ccc(CC(=O)CCCCN3CCCCC3)cc2nc1C
InChIInChI=1S/C21H29N3O/c1-16-17(2)23-21-15-18(9-10-20(21)22-16)14-19(25)8-4-7-13-24-11-5-3-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3
InChIKeyWGMRAUSFMPWBBZ-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.01
Rot. Bonds7

About 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one

1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one (PubChem CID 162108292) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one
PubChem CID162108292
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one
SMILESCc1nc2ccc(CC(=O)CCCCN3CCCCC3)cc2nc1C
InChIInChI=1S/C21H29N3O/c1-16-17(2)23-21-15-18(9-10-20(21)22-16)14-19(25)8-4-7-13-24-11-5-3-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3
InChIKeyWGMRAUSFMPWBBZ-UHFFFAOYSA-N
XLogP4.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one (CID 162108292) is 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one is Cc1nc2ccc(CC(=O)CCCCN3CCCCC3)cc2nc1C.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one?
The InChIKey is WGMRAUSFMPWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16-17(2)23-21-15-18(9-10-20(21)22-16)14-19(25)8-4-7-13-24-11-5-3-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one?
1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one has a molecular weight of 339.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-6-piperidin-1-ylhexan-2-one is sourced from PubChem (CID 162108292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).