ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C23H28N4O5 — CID 661450

IUPACethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(28)16-9-11-27(12-10-16)21-20(25-18-7-5-6-8-19(18)26-21)17(13-24)23(29)32-15(2)14-30-3/h5-8,15-17H,4,9-12,14H2,1-3H3
InChIKeyMXMPJJPDNWXFMD-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-4-carboxylate

ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 661450) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID661450
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-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(28)16-9-11-27(12-10-16)21-20(25-18-7-5-6-8-19(18)26-21)17(13-24)23(29)32-15(2)14-30-3/h5-8,15-17H,4,9-12,14H2,1-3H3
InChIKeyMXMPJJPDNWXFMD-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-4-carboxylate with MolForge

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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-4-carboxylate?
The IUPAC name of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 661450) is ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1.
What is the InChIKey of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is MXMPJJPDNWXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-31-22(28)16-9-11-27(12-10-16)21-20(25-18-7-5-6-8-19(18)26-21)17(13-24)23(29)32-15(2)14-30-3/h5-8,15-17H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-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-4-carboxylate is sourced from PubChem (CID 661450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).