ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate

C17H15N3O2 — CID 13451684

IUPACethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(n1)-c1cccn1Cc1ccccc1-2
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)13-11-20-14-7-4-3-6-12(14)10-19-9-5-8-15(19)16(20)18-13/h3-9,11H,2,10H2,1H3
InChIKeyNQWGIDOWTLNIMI-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.88
Rot. Bonds2

About ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate

ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate (PubChem CID 13451684) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate
PubChem CID13451684
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Nameethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(n1)-c1cccn1Cc1ccccc1-2
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)13-11-20-14-7-4-3-6-12(14)10-19-9-5-8-15(19)16(20)18-13/h3-9,11H,2,10H2,1H3
InChIKeyNQWGIDOWTLNIMI-UHFFFAOYSA-N
XLogP2.88
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate?
The IUPAC name of ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate (CID 13451684) is ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate.
What is the SMILES notation for ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate?
The canonical SMILES for ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate is CCOC(=O)c1cn2c(n1)-c1cccn1Cc1ccccc1-2.
What is the InChIKey of ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate?
The InChIKey is NQWGIDOWTLNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-22-17(21)13-11-20-14-7-4-3-6-12(14)10-19-9-5-8-15(19)16(20)18-13/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate?
ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene-4-carboxylate is sourced from PubChem (CID 13451684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).