ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate

C17H17N3O2 — CID 67472411

IUPACethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate
SMILESCCOC(=O)C1Nc2ccccc2-c2ccnc3c2C1CN3
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)15-12-9-19-16-14(12)11(7-8-18-16)10-5-3-4-6-13(10)20-15/h3-8,12,15,20H,2,9H2,1H3,(H,18,19)
InChIKeyVDSCQEWXUBNLGG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.61
Rot. Bonds2

About ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate

ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate (PubChem CID 67472411) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate
PubChem CID67472411
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate
SMILESCCOC(=O)C1Nc2ccccc2-c2ccnc3c2C1CN3
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)15-12-9-19-16-14(12)11(7-8-18-16)10-5-3-4-6-13(10)20-15/h3-8,12,15,20H,2,9H2,1H3,(H,18,19)
InChIKeyVDSCQEWXUBNLGG-UHFFFAOYSA-N
XLogP2.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate?
The IUPAC name of ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate (CID 67472411) is ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate?
The canonical SMILES for ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate is CCOC(=O)C1Nc2ccccc2-c2ccnc3c2C1CN3.
What is the InChIKey of ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate?
The InChIKey is VDSCQEWXUBNLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-17(21)15-12-9-19-16-14(12)11(7-8-18-16)10-5-3-4-6-13(10)20-15/h3-8,12,15,20H,2,9H2,1H3,(H,18,19).
What are the key properties of ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate?
ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-9-carboxylate is sourced from PubChem (CID 67472411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).