hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

C29H35N5O2 — CID 40894937

About hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 40894937) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
• PubChem CID: 40894937
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
• SMILES: CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1
• InChI: InChI=1S/C29H35N5O2/c1-4-5-6-9-19-36-29(35)23(20-30)27-28(32-25-13-8-7-12-24(25)31-27)34-17-15-33(16-18-34)26-14-10-11-21(2)22(26)3/h7-8,10-14,23H,4-6,9,15-19H2,1-3H3/t23-/m1/s1
• InChIKey: AXSVMWBWJAMOHW-HSZRJFAPSA-N
• XLogP: 5.30
• TPSA: 82.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?

The IUPAC name of hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (CID 40894937) is hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.

What is the SMILES notation for hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?

The canonical SMILES for hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1.

What is the InChIKey of hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?

The InChIKey is AXSVMWBWJAMOHW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-4-5-6-9-19-36-29(35)23(20-30)27-28(32-25-13-8-7-12-24(25)31-27)34-17-15-33(16-18-34)26-14-10-11-21(2)22(26)3/h7-8,10-14,23H,4-6,9,15-19H2,1-3H3/t23-/m1/s1.

What are the key properties of hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?

hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 485.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 40894937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).