methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate

C24H25N5O2 — CID 42883560

IUPACmethyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate
SMILESCOC(=O)C(C#N)c1nc2ccccc2nc1NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H25N5O2/c1-31-24(30)18(15-25)22-23(28-20-12-6-5-11-19(20)27-22)26-16-21(29-13-7-8-14-29)17-9-3-2-4-10-17/h2-6,9-12,18,21H,7-8,13-14,16H2,1H3,(H,26,28)
InChIKeyWJLGAZPTRLUQMF-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.66
Rot. Bonds7

About methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate

methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate (PubChem CID 42883560) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate
PubChem CID42883560
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Namemethyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate
SMILESCOC(=O)C(C#N)c1nc2ccccc2nc1NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H25N5O2/c1-31-24(30)18(15-25)22-23(28-20-12-6-5-11-19(20)27-22)26-16-21(29-13-7-8-14-29)17-9-3-2-4-10-17/h2-6,9-12,18,21H,7-8,13-14,16H2,1H3,(H,26,28)
InChIKeyWJLGAZPTRLUQMF-UHFFFAOYSA-N
XLogP3.66
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
CID 41195509
methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate
CID 94810882
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate
CID 42959187
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate
CID 43044080
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-phenylacetamide
CID 33473833
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
2-amino-3-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 81071617
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone
CID 135114479

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate (CID 42883560) is methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate is COC(=O)C(C#N)c1nc2ccccc2nc1NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate?
The InChIKey is WJLGAZPTRLUQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-31-24(30)18(15-25)22-23(28-20-12-6-5-11-19(20)27-22)26-16-21(29-13-7-8-14-29)17-9-3-2-4-10-17/h2-6,9-12,18,21H,7-8,13-14,16H2,1H3,(H,26,28).
What are the key properties of methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate?
methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate has a molecular weight of 415.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate is sourced from PubChem (CID 42883560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).