ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C22H24N4O4 — CID 7190269

IUPACethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESC=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H24N4O4/c1-3-13-30-22(28)16(14-23)19-20(25-18-8-6-5-7-17(18)24-19)26-11-9-15(10-12-26)21(27)29-4-2/h3,5-8,15-16H,1,4,9-13H2,2H3/t16-/m0/s1
InChIKeyCQNUWVSWXKUKKI-INIZCTEOSA-N
MW408.46 g/mol
LogP2.75
Rot. Bonds7

About ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 7190269) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID7190269
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESC=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H24N4O4/c1-3-13-30-22(28)16(14-23)19-20(25-18-8-6-5-7-17(18)24-19)26-11-9-15(10-12-26)21(27)29-4-2/h3,5-8,15-16H,1,4,9-13H2,2H3/t16-/m0/s1
InChIKeyCQNUWVSWXKUKKI-INIZCTEOSA-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 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 3790670
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837325

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 7190269) is ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate is C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is CQNUWVSWXKUKKI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-13-30-22(28)16(14-23)19-20(25-18-8-6-5-7-17(18)24-19)26-11-9-15(10-12-26)21(27)29-4-2/h3,5-8,15-16H,1,4,9-13H2,2H3/t16-/m0/s1.
What are the key properties of ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-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 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 7190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).