prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C31H29N5O2 — CID 28685563

IUPACprop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESC=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H29N5O2/c1-2-21-38-31(37)25(22-32)28-30(34-27-16-10-9-15-26(27)33-28)36-19-17-35(18-20-36)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h2-16,25,29H,1,17-21H2/t25-/m1/s1
InChIKeyOEVNIGAPTOCQEH-RUZDIDTESA-N
MW503.61 g/mol
LogP4.88
Rot. Bonds8

About prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 28685563) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID28685563
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Nameprop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESC=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H29N5O2/c1-2-21-38-31(37)25(22-32)28-30(34-27-16-10-9-15-26(27)33-28)36-19-17-35(18-20-36)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h2-16,25,29H,1,17-21H2/t25-/m1/s1
InChIKeyOEVNIGAPTOCQEH-RUZDIDTESA-N
XLogP4.88
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 164711566
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 28685563) is prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is OEVNIGAPTOCQEH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H29N5O2/c1-2-21-38-31(37)25(22-32)28-30(34-27-16-10-9-15-26(27)33-28)36-19-17-35(18-20-36)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h2-16,25,29H,1,17-21H2/t25-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 503.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 28685563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).