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

C33H25N3O5 — CID 58780149

IUPAC2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12
InChIInChI=1S/C33H25N3O5/c37-23-11-12-26-30(17-23)41-32-27(31(26)24-9-1-2-10-25(24)33(39)40)13-14-29(38)28(32)20-36(18-21-7-3-5-15-34-21)19-22-8-4-6-16-35-22/h1-17,38H,18-20H2,(H,39,40)
InChIKeyXKLIKBZVTDXRQW-UHFFFAOYSA-N
MW543.58 g/mol
LogP5.96
Rot. Bonds8

About 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 58780149) has the molecular formula C33H25N3O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID58780149
Molecular FormulaC33H25N3O5
Molecular Weight543.58 g/mol
Exact Mass543.18
IUPAC Name2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12
InChIInChI=1S/C33H25N3O5/c37-23-11-12-26-30(17-23)41-32-27(31(26)24-9-1-2-10-25(24)33(39)40)13-14-29(38)28(32)20-36(18-21-7-3-5-15-34-21)19-22-8-4-6-16-35-22/h1-17,38H,18-20H2,(H,39,40)
InChIKeyXKLIKBZVTDXRQW-UHFFFAOYSA-N
XLogP5.96
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 58780149) is 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.
What is the InChIKey of 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is XKLIKBZVTDXRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O5/c37-23-11-12-26-30(17-23)41-32-27(31(26)24-9-1-2-10-25(24)33(39)40)13-14-29(38)28(32)20-36(18-21-7-3-5-15-34-21)19-22-8-4-6-16-35-22/h1-17,38H,18-20H2,(H,39,40).
What are the key properties of 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 543.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 58780149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).