ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C22H26N4O5 — CID 661608

IUPACethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1
InChIInChI=1S/C22H26N4O5/c1-3-30-21(27)15-8-10-26(11-9-15)20-19(16(14-23)22(28)31-13-12-29-2)24-17-6-4-5-7-18(17)25-20/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyAWLYQSFQMMAEBO-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.21
Rot. Bonds8

About ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 661608) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID661608
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nameethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1
InChIInChI=1S/C22H26N4O5/c1-3-30-21(27)15-8-10-26(11-9-15)20-19(16(14-23)22(28)31-13-12-29-2)24-17-6-4-5-7-18(17)25-20/h4-7,15-16H,3,8-13H2,1-2H3
InChIKeyAWLYQSFQMMAEBO-UHFFFAOYSA-N
XLogP2.21
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

Cyclohexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 663281
Cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 662387
2-Ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 663230
2-cyano-2-[3-(dibutylamino)quinoxalin-2-yl]-N-(3-methoxypropyl)acetamide
CID 659480
2-cyano-N-hexyl-2-[3-(morpholin-4-yl)quinoxalin-2-yl]acetamide
CID 659515
Methyl 1-(3-(1-cyano-2-oxo-2-(phenethylamino)ethyl)quinoxalin-2-yl)piperidine-4-carboxylate
CID 659743
1-[3-[1-Cyano-2-oxo-2-[(phenylmethyl)amino]ethyl]-2-quinoxalinyl]-3-piperidinecarboxylic acid ethyl ester
CID 660313
2-Cyano-2-[3-[4-(phenylmethyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid 2-methoxyethyl ester
CID 660374
1-Methoxypropan-2-yl cyano[3-(dipropylamino)quinoxalin-2-yl]acetate
CID 660397
Propan-2-yl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
CID 660457
Propan-2-yl [3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl](cyano)acetate
CID 660522
Prop-2-enyl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
CID 660535

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 661608) is ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1.
What is the InChIKey of ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is AWLYQSFQMMAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-3-30-21(27)15-8-10-26(11-9-15)20-19(16(14-23)22(28)31-13-12-29-2)24-17-6-4-5-7-18(17)25-20/h4-7,15-16H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[1-cyano-2-(2-methoxyethoxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 661608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).