ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate

C19H19NO2 — CID 162668701

IUPACethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
SMILESCCOC(=O)C1Nc2ccc3ccccc3c2C2C=CCC12
InChIInChI=1S/C19H19NO2/c1-2-22-19(21)18-15-9-5-8-14(15)17-13-7-4-3-6-12(13)10-11-16(17)20-18/h3-8,10-11,14-15,18,20H,2,9H2,1H3
InChIKeyNQVUPVVWXKBKRE-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.86
Rot. Bonds2

About ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate

ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate (PubChem CID 162668701) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
PubChem CID162668701
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
SMILESCCOC(=O)C1Nc2ccc3ccccc3c2C2C=CCC12
InChIInChI=1S/C19H19NO2/c1-2-22-19(21)18-15-9-5-8-14(15)17-13-7-4-3-6-12(13)10-11-16(17)20-18/h3-8,10-11,14-15,18,20H,2,9H2,1H3
InChIKeyNQVUPVVWXKBKRE-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The IUPAC name of ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate (CID 162668701) is ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The canonical SMILES for ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate is CCOC(=O)C1Nc2ccc3ccccc3c2C2C=CCC12.
What is the InChIKey of ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The InChIKey is NQVUPVVWXKBKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-22-19(21)18-15-9-5-8-14(15)17-13-7-4-3-6-12(13)10-11-16(17)20-18/h3-8,10-11,14-15,18,20H,2,9H2,1H3.
What are the key properties of ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate is sourced from PubChem (CID 162668701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).