methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate

C18H20N4O2 — CID 6578670

IUPACmethyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1
InChIInChI=1S/C18H20N4O2/c1-12-6-5-9-22(11-12)17-16(13(10-19)18(23)24-2)20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,5-6,9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyAIMQYEDWNJBUHT-QWHCGFSZSA-N
MW324.38 g/mol
LogP2.65
Rot. Bonds3

About methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate

methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 6578670) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
PubChem CID6578670
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1
InChIInChI=1S/C18H20N4O2/c1-12-6-5-9-22(11-12)17-16(13(10-19)18(23)24-2)20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,5-6,9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyAIMQYEDWNJBUHT-QWHCGFSZSA-N
XLogP2.65
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-methoxypropan-2-yl] (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 98344839
(2S)-2-cyano-N-cyclohexyl-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 7367775
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
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
(2R)-2-cyano-N-cyclopropyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 931270
ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 21007806
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 27792383
cyclohexyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7183227
2-ethylbutyl (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 7489085
(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
CID 42387012

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The IUPAC name of methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate (CID 6578670) is methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate is COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1.
What is the InChIKey of methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate?
The InChIKey is AIMQYEDWNJBUHT-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-6-5-9-22(11-12)17-16(13(10-19)18(23)24-2)20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,5-6,9,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate?
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 6578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).