diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate

C20H19NO4 — CID 73334300

IUPACdiethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n3c2c(c1C(=O)OCC)CC3
InChIInChI=1S/C20H19NO4/c1-3-24-19(22)15-11-14-12-7-5-6-8-16(12)21-10-9-13(18(14)21)17(15)20(23)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyNQTXUDHIWFRUNO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.70
Rot. Bonds4

About diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate

diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate (PubChem CID 73334300) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate
PubChem CID73334300
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namediethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n3c2c(c1C(=O)OCC)CC3
InChIInChI=1S/C20H19NO4/c1-3-24-19(22)15-11-14-12-7-5-6-8-16(12)21-10-9-13(18(14)21)17(15)20(23)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyNQTXUDHIWFRUNO-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate?
The IUPAC name of diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate (CID 73334300) is diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate.
What is the SMILES notation for diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate?
The canonical SMILES for diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate is CCOC(=O)c1cc2c3ccccc3n3c2c(c1C(=O)OCC)CC3.
What is the InChIKey of diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate?
The InChIKey is NQTXUDHIWFRUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-24-19(22)15-11-14-12-7-5-6-8-16(12)21-10-9-13(18(14)21)17(15)20(23)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate?
diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate is sourced from PubChem (CID 73334300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).