ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate

C18H18N2O4 — CID 25267808

IUPACethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
SMILESCCOC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O
InChIInChI=1S/C18H18N2O4/c1-2-24-17(23)18-9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19-16(18)22/h3-6H,2,7-10H2,1H3,(H,19,22)
InChIKeyPPVOZBRYJMIFMQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.55
Rot. Bonds2

About ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate

ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate (PubChem CID 25267808) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
PubChem CID25267808
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
SMILESCCOC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O
InChIInChI=1S/C18H18N2O4/c1-2-24-17(23)18-9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19-16(18)22/h3-6H,2,7-10H2,1H3,(H,19,22)
InChIKeyPPVOZBRYJMIFMQ-UHFFFAOYSA-N
XLogP1.55
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The IUPAC name of ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate (CID 25267808) is ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The canonical SMILES for ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate is CCOC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O.
What is the InChIKey of ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The InChIKey is PPVOZBRYJMIFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-24-17(23)18-9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19-16(18)22/h3-6H,2,7-10H2,1H3,(H,19,22).
What are the key properties of ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate is sourced from PubChem (CID 25267808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).