3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C15H15N3O6 — CID 135439708

IUPAC3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIInChI=1S/C15H15N3O6/c1-7-13(22)10(9(6-19)4-16-7)5-17-18-15(24)8-2-11(20)14(23)12(21)3-8/h2-5,19-23H,6H2,1H3,(H,18,24)/b17-5+
InChIKeyJOYULQKGXNJTQA-YAXRCOADSA-N
MW333.30 g/mol
LogP0.47
Rot. Bonds4

About 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135439708) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135439708
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIInChI=1S/C15H15N3O6/c1-7-13(22)10(9(6-19)4-16-7)5-17-18-15(24)8-2-11(20)14(23)12(21)3-8/h2-5,19-23H,6H2,1H3,(H,18,24)/b17-5+
InChIKeyJOYULQKGXNJTQA-YAXRCOADSA-N
XLogP0.47
TPSA155.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.30
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide 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 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135439708) is 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O.
What is the InChIKey of 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is JOYULQKGXNJTQA-YAXRCOADSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-7-13(22)10(9(6-19)4-16-7)5-17-18-15(24)8-2-11(20)14(23)12(21)3-8/h2-5,19-23H,6H2,1H3,(H,18,24)/b17-5+.
What are the key properties of 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 333.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135439708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).