ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

C20H29NO3 — CID 143325328

IUPACethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCC.CC.CCOC(=O)c1cn2c3c(cc(C)cc3c1=O)CCC2
InChIInChI=1S/C16H17NO3.2C2H6/c1-3-20-16(19)13-9-17-6-4-5-11-7-10(2)8-12(14(11)17)15(13)18;2*1-2/h7-9H,3-6H2,1-2H3;2*1-2H3
InChIKeyWSVYSJXPPUKHNR-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.49
Rot. Bonds2

About ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (PubChem CID 143325328) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
PubChem CID143325328
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCC.CC.CCOC(=O)c1cn2c3c(cc(C)cc3c1=O)CCC2
InChIInChI=1S/C16H17NO3.2C2H6/c1-3-20-16(19)13-9-17-6-4-5-11-7-10(2)8-12(14(11)17)15(13)18;2*1-2/h7-9H,3-6H2,1-2H3;2*1-2H3
InChIKeyWSVYSJXPPUKHNR-UHFFFAOYSA-N
XLogP4.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163911801
ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163772550
ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
CID 68943399
N-methyl-1-(6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methanamine
CID 178168469
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
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate
CID 100769338
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
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 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
ethyl 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 69228194
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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The IUPAC name of ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (CID 143325328) is ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.
What is the SMILES notation for ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The canonical SMILES for ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is CC.CC.CCOC(=O)c1cn2c3c(cc(C)cc3c1=O)CCC2.
What is the InChIKey of ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The InChIKey is WSVYSJXPPUKHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.2C2H6/c1-3-20-16(19)13-9-17-6-4-5-11-7-10(2)8-12(14(11)17)15(13)18;2*1-2/h7-9H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is sourced from PubChem (CID 143325328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).