propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C25H27N5O2 — CID 660522

IUPACpropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O2/c1-18(2)32-25(31)20(16-26)23-24(28-22-11-7-6-10-21(22)27-23)30-14-12-29(13-15-30)17-19-8-4-3-5-9-19/h3-11,18,20H,12-15,17H2,1-2H3
InChIKeyYETMNQIAQNCMMF-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.51
Rot. Bonds6

About propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 660522) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID660522
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Namepropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O2/c1-18(2)32-25(31)20(16-26)23-24(28-22-11-7-6-10-21(22)27-23)30-14-12-29(13-15-30)17-19-8-4-3-5-9-19/h3-11,18,20H,12-15,17H2,1-2H3
InChIKeyYETMNQIAQNCMMF-UHFFFAOYSA-N
XLogP3.51
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 660522) is propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is YETMNQIAQNCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18(2)32-25(31)20(16-26)23-24(28-22-11-7-6-10-21(22)27-23)30-14-12-29(13-15-30)17-19-8-4-3-5-9-19/h3-11,18,20H,12-15,17H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 429.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 660522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).