ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate

C23H28N4O5 — CID 660411

IUPACethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(28)16-8-7-11-27(13-16)21-20(25-18-9-5-6-10-19(18)26-21)17(12-24)23(29)32-15(2)14-30-3/h5-6,9-10,15-17H,4,7-8,11,13-14H2,1-3H3
InChIKeyVRNMYRSDOYQESS-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.59
Rot. Bonds8

About ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate (PubChem CID 660411) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
PubChem CID660411
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(28)16-8-7-11-27(13-16)21-20(25-18-9-5-6-10-19(18)26-21)17(12-24)23(29)32-15(2)14-30-3/h5-6,9-10,15-17H,4,7-8,11,13-14H2,1-3H3
InChIKeyVRNMYRSDOYQESS-UHFFFAOYSA-N
XLogP2.59
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate 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
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
[(2R)-1-methoxypropan-2-yl] (2R)-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 41032850
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
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] (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463428
ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 21007806
[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 40995250
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 3790670

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate (CID 660411) is ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1.
What is the InChIKey of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The InChIKey is VRNMYRSDOYQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-31-22(28)16-8-7-11-27(13-16)21-20(25-18-9-5-6-10-19(18)26-21)17(12-24)23(29)32-15(2)14-30-3/h5-6,9-10,15-17H,4,7-8,11,13-14H2,1-3H3.
What are the key properties of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 660411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).