2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid

C32H24ClN3O4 — CID 69293947

IUPAC2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2
InChIInChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39)
InChIKeyKBLGJZFRIGFKMM-UHFFFAOYSA-N
MW550.01 g/mol
LogP6.26
Rot. Bonds7

About 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid

2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 69293947) has the molecular formula C32H24ClN3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
PubChem CID69293947
Molecular FormulaC32H24ClN3O4
Molecular Weight550.01 g/mol
Exact Mass549.15
IUPAC Name2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2
InChIInChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39)
InChIKeyKBLGJZFRIGFKMM-UHFFFAOYSA-N
XLogP6.26
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
CID 90356959
2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid
CID 91113113
2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
CID 91442791
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675
N-(3-phenylphenyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 5017979
4-[ethyl(pyridin-2-ylmethyl)amino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81273408
3-amino-6-[methyl(pyridin-2-ylmethyl)amino]-1,3-dihydroindol-2-one
CID 43586847
3-amino-N-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 39372159
2-amino-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 104500194
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94628131

Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid (CID 69293947) is 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid is O=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2.
What is the InChIKey of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The InChIKey is KBLGJZFRIGFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39).
What are the key properties of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 550.01 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 69293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).