ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate

C21H19NO4 — CID 138970459

IUPACethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(OCC)cc3c1=O)-c1ccccc1C2
InChIInChI=1S/C21H19NO4/c1-3-25-14-9-16-15-8-6-5-7-13(15)11-22-12-18(21(24)26-4-2)20(23)17(10-14)19(16)22/h5-10,12H,3-4,11H2,1-2H3
InChIKeyANUMNGRVBWZARG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.61
Rot. Bonds4

About ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate

ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate (PubChem CID 138970459) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
PubChem CID138970459
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(OCC)cc3c1=O)-c1ccccc1C2
InChIInChI=1S/C21H19NO4/c1-3-25-14-9-16-15-8-6-5-7-13(15)11-22-12-18(21(24)26-4-2)20(23)17(10-14)19(16)22/h5-10,12H,3-4,11H2,1-2H3
InChIKeyANUMNGRVBWZARG-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate with MolForge

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Related Compounds

ethyl 15-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
CID 138970460
ethyl 5-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17),14-heptaene-11-carboxylate
CID 138970607
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163911801
ethyl 6,8-dimethoxy-1-(3-oxo-1H-isoindole-2-carbonyl)isoquinoline-4-carboxylate
CID 68613148
ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 143325328
6-(2,3-dihydro-1H-inden-2-yloxy)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethyl 6-(2,3-dihydro-1H-inden-2-yloxy)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate;methane;hydrofluoride
CID 163666721
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087
acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
CID 67849565
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523

Frequently Asked Questions

What is the IUPAC name of ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate?
The IUPAC name of ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate (CID 138970459) is ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate.
What is the SMILES notation for ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate?
The canonical SMILES for ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(OCC)cc3c1=O)-c1ccccc1C2.
What is the InChIKey of ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate?
The InChIKey is ANUMNGRVBWZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-25-14-9-16-15-8-6-5-7-13(15)11-22-12-18(21(24)26-4-2)20(23)17(10-14)19(16)22/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate?
ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate is sourced from PubChem (CID 138970459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).