4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde

C19H15N3O6 — CID 170224623

IUPAC4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde
SMILESO=CCn1cc(-c2cc(C=O)c(O)c3c2OCO3)c2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C19H15N3O6/c23-5-4-21-7-12(14-18(21)20-13-2-1-3-22(13)19(14)26)11-6-10(8-24)15(25)17-16(11)27-9-28-17/h5-8,25H,1-4,9H2
InChIKeyPNOPICQOMWTYEH-UHFFFAOYSA-N
MW381.34 g/mol
LogP1.26
Rot. Bonds4

About 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde

4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 170224623) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde
PubChem CID170224623
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde
SMILESO=CCn1cc(-c2cc(C=O)c(O)c3c2OCO3)c2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C19H15N3O6/c23-5-4-21-7-12(14-18(21)20-13-2-1-3-22(13)19(14)26)11-6-10(8-24)15(25)17-16(11)27-9-28-17/h5-8,25H,1-4,9H2
InChIKeyPNOPICQOMWTYEH-UHFFFAOYSA-N
XLogP1.26
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde (CID 170224623) is 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde is O=CCn1cc(-c2cc(C=O)c(O)c3c2OCO3)c2c(=O)n3c(nc21)CCC3.
What is the InChIKey of 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is PNOPICQOMWTYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c23-5-4-21-7-12(14-18(21)20-13-2-1-3-22(13)19(14)26)11-6-10(8-24)15(25)17-16(11)27-9-28-17/h5-8,25H,1-4,9H2.
What are the key properties of 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde?
4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 381.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 170224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).