7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C17H16N4O3 — CID 23604809

IUPAC7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCCOCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C17H16N4O3/c1-2-24-9-5-8-21-15-13(10-12(11-18)16(21)22)17(23)20-7-4-3-6-14(20)19-15/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyQQLJBIZHUPHUAB-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.31
Rot. Bonds5

About 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 23604809) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID23604809
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCCOCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C17H16N4O3/c1-2-24-9-5-8-21-15-13(10-12(11-18)16(21)22)17(23)20-7-4-3-6-14(20)19-15/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyQQLJBIZHUPHUAB-UHFFFAOYSA-N
XLogP1.31
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 23604809) is 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is CCOCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is QQLJBIZHUPHUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-24-9-5-8-21-15-13(10-12(11-18)16(21)22)17(23)20-7-4-3-6-14(20)19-15/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 23604809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).