ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

C25H24N6O2 — CID 21007806

IUPACethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C25H24N6O2/c1-2-33-25(32)17(14-26)22-24(30-21-12-6-3-9-18(21)27-22)31-13-7-8-16(15-31)23-28-19-10-4-5-11-20(19)29-23/h3-6,9-12,16-17H,2,7-8,13,15H2,1H3,(H,28,29)
InChIKeyDRRGVUWIBDMCED-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 21007806) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
PubChem CID21007806
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Nameethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C25H24N6O2/c1-2-33-25(32)17(14-26)22-24(30-21-12-6-3-9-18(21)27-22)31-13-7-8-16(15-31)23-28-19-10-4-5-11-20(19)29-23/h3-6,9-12,16-17H,2,7-8,13,15H2,1H3,(H,28,29)
InChIKeyDRRGVUWIBDMCED-UHFFFAOYSA-N
XLogP4.06
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
[(2R)-1-methoxypropan-2-yl] (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 98344839
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (CID 21007806) is ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is DRRGVUWIBDMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-2-33-25(32)17(14-26)22-24(30-21-12-6-3-9-18(21)27-22)31-13-7-8-16(15-31)23-28-19-10-4-5-11-20(19)29-23/h3-6,9-12,16-17H,2,7-8,13,15H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 440.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 21007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).