ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate

C18H19NO2 — CID 45112904

IUPACethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)-c1ccccc1CCC2
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)16-11-14-9-6-8-13-7-4-5-10-15(13)17(14)19-12(16)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyFWUUSODSRLMPCV-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.72
Rot. Bonds2

About ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate

ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate (PubChem CID 45112904) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
PubChem CID45112904
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)-c1ccccc1CCC2
InChIInChI=1S/C18H19NO2/c1-3-21-18(20)16-11-14-9-6-8-13-7-4-5-10-15(13)17(14)19-12(16)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyFWUUSODSRLMPCV-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate (CID 45112904) is ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate is CCOC(=O)c1cc2c(nc1C)-c1ccccc1CCC2.
What is the InChIKey of ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The InChIKey is FWUUSODSRLMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-21-18(20)16-11-14-9-6-8-13-7-4-5-10-15(13)17(14)19-12(16)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 45112904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).