prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

C25H25N5O3 — CID 660709

IUPACprop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C25H25N5O3/c1-3-16-33-25(31)18(17-26)23-24(28-20-9-5-4-8-19(20)27-23)30-14-12-29(13-15-30)21-10-6-7-11-22(21)32-2/h3-11,18H,1,12-16H2,2H3
InChIKeyRYOZWLXSSKAVIJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.30
Rot. Bonds7

About prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 660709) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
PubChem CID660709
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nameprop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
SMILESC=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C25H25N5O3/c1-3-16-33-25(31)18(17-26)23-24(28-20-9-5-4-8-19(20)27-23)30-14-12-29(13-15-30)21-10-6-7-11-22(21)32-2/h3-11,18H,1,12-16H2,2H3
InChIKeyRYOZWLXSSKAVIJ-UHFFFAOYSA-N
XLogP3.30
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (CID 660709) is prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The InChIKey is RYOZWLXSSKAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-16-33-25(31)18(17-26)23-24(28-20-9-5-4-8-19(20)27-23)30-14-12-29(13-15-30)21-10-6-7-11-22(21)32-2/h3-11,18H,1,12-16H2,2H3.
What are the key properties of prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 443.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 660709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).