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

C16H18N4O2 — CID 41195509

IUPACmethyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC(C)C
InChIInChI=1S/C16H18N4O2/c1-10(2)9-18-15-14(11(8-17)16(21)22-3)19-12-6-4-5-7-13(12)20-15/h4-7,10-11H,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyGXTYANOPWREZSQ-LLVKDONJSA-N
MW298.35 g/mol
LogP2.48
Rot. Bonds5

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

methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate (PubChem CID 41195509) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
PubChem CID41195509
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namemethyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC(C)C
InChIInChI=1S/C16H18N4O2/c1-10(2)9-18-15-14(11(8-17)16(21)22-3)19-12-6-4-5-7-13(12)20-15/h4-7,10-11H,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyGXTYANOPWREZSQ-LLVKDONJSA-N
XLogP2.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate
CID 94810882
methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate
CID 42883560
methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate
CID 42959187
2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463424
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
[(2R)-1-methoxypropan-2-yl] (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463428
1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 22695986
methyl 4-methyl-2-[(3-methylquinoxalin-2-yl)amino]pentanoate
CID 62375037
methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate
CID 43044080
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463399
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate?
The IUPAC name of methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate (CID 41195509) is methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate is COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC(C)C.
What is the InChIKey of methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate?
The InChIKey is GXTYANOPWREZSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)9-18-15-14(11(8-17)16(21)22-3)19-12-6-4-5-7-13(12)20-15/h4-7,10-11H,9H2,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate?
methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate has a molecular weight of 298.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate is sourced from PubChem (CID 41195509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).