ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate

C18H14N2O2 — CID 102057009

IUPACethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate
SMILESCCOC(=O)c1ccccc2cc3nc4ccccc4n3c12
InChIInChI=1S/C18H14N2O2/c1-2-22-18(21)13-8-4-3-7-12-11-16-19-14-9-5-6-10-15(14)20(16)17(12)13/h3-11H,2H2,1H3
InChIKeyBYTJDDUAZIVXLE-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.82
Rot. Bonds2

About ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate

ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate (PubChem CID 102057009) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate
PubChem CID102057009
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Nameethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate
SMILESCCOC(=O)c1ccccc2cc3nc4ccccc4n3c12
InChIInChI=1S/C18H14N2O2/c1-2-22-18(21)13-8-4-3-7-12-11-16-19-14-9-5-6-10-15(14)20(16)17(12)13/h3-11H,2H2,1H3
InChIKeyBYTJDDUAZIVXLE-UHFFFAOYSA-N
XLogP3.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate?
The IUPAC name of ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate (CID 102057009) is ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate.
What is the SMILES notation for ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate?
The canonical SMILES for ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate is CCOC(=O)c1ccccc2cc3nc4ccccc4n3c12.
What is the InChIKey of ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate?
The InChIKey is BYTJDDUAZIVXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-22-18(21)13-8-4-3-7-12-11-16-19-14-9-5-6-10-15(14)20(16)17(12)13/h3-11H,2H2,1H3.
What are the key properties of ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate?
ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,11-diazatetracyclo[8.7.0.02,8.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-3-carboxylate is sourced from PubChem (CID 102057009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).