2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde

C17H25N3O4 — CID 131990832

IUPAC2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCC/N=C/COCCNCCNCCO2
InChIInChI=1S/C17H25N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,6,13-14,18-19H,3-5,7-12H2/b20-6+
InChIKeyRYOCYDATGVHHFJ-CGOBSMCZSA-N
MW335.40 g/mol
LogP0.54
Rot. Bonds1

About 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde

2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde (PubChem CID 131990832) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde.

Molecular Properties

Compound Name2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde
PubChem CID131990832
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCC/N=C/COCCNCCNCCO2
InChIInChI=1S/C17H25N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,6,13-14,18-19H,3-5,7-12H2/b20-6+
InChIKeyRYOCYDATGVHHFJ-CGOBSMCZSA-N
XLogP0.54
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde?
The IUPAC name of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde (CID 131990832) is 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde.
What is the SMILES notation for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde?
The canonical SMILES for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde is O=Cc1ccc2c(c1)OCC/N=C/COCCNCCNCCO2.
What is the InChIKey of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde?
The InChIKey is RYOCYDATGVHHFJ-CGOBSMCZSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,6,13-14,18-19H,3-5,7-12H2/b20-6+.
What are the key properties of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde?
2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde has a molecular weight of 335.40 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde is sourced from PubChem (CID 131990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).