ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

C21H26N4O5 — CID 46092998

IUPACethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2C(=O)OCC)CC1
InChIInChI=1S/C21H26N4O5/c1-5-29-20(27)17-18(23-16-12-14(4)13(3)11-15(16)22-17)24-7-9-25(10-8-24)19(26)21(28)30-6-2/h11-12H,5-10H2,1-4H3
InChIKeyIYVQJANWOXFCEO-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.64
Rot. Bonds4

About ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 46092998) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID46092998
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2C(=O)OCC)CC1
InChIInChI=1S/C21H26N4O5/c1-5-29-20(27)17-18(23-16-12-14(4)13(3)11-15(16)22-17)24-7-9-25(10-8-24)19(26)21(28)30-6-2/h11-12H,5-10H2,1-4H3
InChIKeyIYVQJANWOXFCEO-UHFFFAOYSA-N
XLogP1.64
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (CID 46092998) is ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is CCOC(=O)C(=O)N1CCN(c2nc3cc(C)c(C)cc3nc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is IYVQJANWOXFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-29-20(27)17-18(23-16-12-14(4)13(3)11-15(16)22-17)24-7-9-25(10-8-24)19(26)21(28)30-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 46092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).