ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate

C20H26N4O5 — CID 90876719

IUPACethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(CCOCCOCCN=[N+]=[N-])cc2c1=O
InChIInChI=1S/C20H26N4O5/c1-3-24-14-17(20(26)29-4-2)19(25)16-13-15(5-6-18(16)24)7-9-27-11-12-28-10-8-22-23-21/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyXXTQAMUCYBYTSO-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.08
Rot. Bonds12

About ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate

ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 90876719) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID90876719
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(CCOCCOCCN=[N+]=[N-])cc2c1=O
InChIInChI=1S/C20H26N4O5/c1-3-24-14-17(20(26)29-4-2)19(25)16-13-15(5-6-18(16)24)7-9-27-11-12-28-10-8-22-23-21/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyXXTQAMUCYBYTSO-UHFFFAOYSA-N
XLogP3.08
TPSA115.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylate
CID 90793879
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428
ethyl 1-ethyl-6-[(E)-2-[2-(2-hydroxyethoxy)ethoxy]ethenyl]-4-oxoquinoline-3-carboxylate
CID 68800282
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149
3-acetyl-1,6-diethylquinolin-4-one
CID 58801712
2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate
CID 69449220
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-ethyl-6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-4-oxoquinoline-3-carboxylate
CID 127042016
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1-ethyl-4-oxo-6-[(2-phenoxyacetyl)amino]quinoline-3-carboxylate
CID 39851086

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate (CID 90876719) is ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(CCOCCOCCN=[N+]=[N-])cc2c1=O.
What is the InChIKey of ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is XXTQAMUCYBYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-24-14-17(20(26)29-4-2)19(25)16-13-15(5-6-18(16)24)7-9-27-11-12-28-10-8-22-23-21/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate?
ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.08, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90876719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).