ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate

C22H24N4O4 — CID 7431488

IUPACethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESC=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C22H24N4O4/c1-3-12-30-22(28)16(13-23)19-20(25-18-10-6-5-9-17(18)24-19)26-11-7-8-15(14-26)21(27)29-4-2/h3,5-6,9-10,15-16H,1,4,7-8,11-12,14H2,2H3/t15-,16+/m0/s1
InChIKeyNSNNEWGERAIJET-JKSUJKDBSA-N
MW408.46 g/mol
LogP2.75
Rot. Bonds7

About ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate (PubChem CID 7431488) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
PubChem CID7431488
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESC=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C22H24N4O4/c1-3-12-30-22(28)16(13-23)19-20(25-18-10-6-5-9-17(18)24-19)26-11-7-8-15(14-26)21(27)29-4-2/h3,5-6,9-10,15-16H,1,4,7-8,11-12,14H2,2H3/t15-,16+/m0/s1
InChIKeyNSNNEWGERAIJET-JKSUJKDBSA-N
XLogP2.75
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947
ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 21007806
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
[(2R)-1-methoxypropan-2-yl] (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 98344839
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate (CID 7431488) is ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate is C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The InChIKey is NSNNEWGERAIJET-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-12-30-22(28)16(13-23)19-20(25-18-10-6-5-9-17(18)24-19)26-11-7-8-15(14-26)21(27)29-4-2/h3,5-6,9-10,15-16H,1,4,7-8,11-12,14H2,2H3/t15-,16+/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 7431488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).