hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate

C22H29N5O2 — CID 662451

IUPAChexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1
InChIInChI=1S/C22H29N5O2/c1-3-4-5-8-15-29-22(28)17(16-23)20-21(27-13-11-26(2)12-14-27)25-19-10-7-6-9-18(19)24-20/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3
InChIKeyKXTPLPWPHBUPDZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.11
Rot. Bonds8

About hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate

hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate (PubChem CID 662451) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namehexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
PubChem CID662451
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Namehexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1
InChIInChI=1S/C22H29N5O2/c1-3-4-5-8-15-29-22(28)17(16-23)20-21(27-13-11-26(2)12-14-27)25-19-10-7-6-9-18(19)24-20/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3
InChIKeyKXTPLPWPHBUPDZ-UHFFFAOYSA-N
XLogP3.11
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.11
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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate (CID 662451) is hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate is CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1.
What is the InChIKey of hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is KXTPLPWPHBUPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-4-5-8-15-29-22(28)17(16-23)20-21(27-13-11-26(2)12-14-27)25-19-10-7-6-9-18(19)24-20/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3.
What are the key properties of hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate?
hexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 395.51 g/mol, XLogP of 3.11, 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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 662451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).