2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate

C24H32N4O2 — CID 27792383

IUPAC2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H32N4O2/c1-5-18(6-2)15-30-24(29)19(12-25)22-23(28-13-16(3)11-17(4)14-28)27-21-10-8-7-9-20(21)26-22/h7-10,16-19H,5-6,11,13-15H2,1-4H3/t16-,17+,19-/m1/s1
InChIKeySTBHQAWDISKHEI-ZIFCJYIRSA-N
MW408.55 g/mol
LogP4.70
Rot. Bonds7

About 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate

2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 27792383) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
PubChem CID27792383
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H32N4O2/c1-5-18(6-2)15-30-24(29)19(12-25)22-23(28-13-16(3)11-17(4)14-28)27-21-10-8-7-9-20(21)26-22/h7-10,16-19H,5-6,11,13-15H2,1-4H3/t16-,17+,19-/m1/s1
InChIKeySTBHQAWDISKHEI-ZIFCJYIRSA-N
XLogP4.70
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylbutyl (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 7489085
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894943
(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
CID 7390748
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947
(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 98342578
2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 51445673
[(2R)-1-methoxypropan-2-yl] (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 98344839

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The IUPAC name of 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate (CID 27792383) is 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate is CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The InChIKey is STBHQAWDISKHEI-ZIFCJYIRSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-5-18(6-2)15-30-24(29)19(12-25)22-23(28-13-16(3)11-17(4)14-28)27-21-10-8-7-9-20(21)26-22/h7-10,16-19H,5-6,11,13-15H2,1-4H3/t16-,17+,19-/m1/s1.
What are the key properties of 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate?
2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 408.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 27792383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).