ChemFOnt: Showing chemical card for 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid (CFc000239549)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:42 UTC

Chemfont ID

CFc000239549

Molecule Identification

Common Name

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid

Definition

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2-{Bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate	Generator

Chemical Formula

C₃₄H₂₈N₄O₅

Average Molecular Weight

572.621

Monoisotopic Molecular Weight

572.205970018

IUPAC Name

4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Traditional Name

4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

InChI Identifier

InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)

InChI Key

CORIVNRIBACDOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
2-pyridylmethylamine
Aniline or substituted anilines
Phenylalkylamine
Benzoyl
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Pyridine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	4.7	ALOGPS
logP	1.35	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.49 m³·mol⁻¹	ChemAxon
Polarizability	60.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0260033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17345764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16218345

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid (CFc000239549)

MOL for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D MOL for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D SDF for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D-SDF for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

PDB for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D PDB for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

SMILES for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

INCHI for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

Structure for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)

3D Structure for CFc000239549 (4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid)