2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

C44H34Cl2N8O5 — CID 50898368

IUPAC2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3cnccn3)c-2oc2c(CN(Cc3ccccn3)Cc3cnccn3)c(O)c(Cl)cc12
InChIInChI=1S/C44H34Cl2N8O5/c45-37-17-33-39(31-9-1-2-10-32(31)44(57)58)34-18-38(46)41(56)36(26-54(22-28-8-4-6-12-50-28)24-30-20-48-14-16-52-30)43(34)59-42(33)35(40(37)55)25-53(21-27-7-3-5-11-49-27)23-29-19-47-13-15-51-29/h1-20,55H,21-26H2,(H,57,58)
InChIKeyYZMZCXUXWVQDDX-UHFFFAOYSA-N
MW825.71 g/mol
LogP8.05
Rot. Bonds14

About 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (PubChem CID 50898368) has the molecular formula C44H34Cl2N8O5 and a molecular weight of 825.71 g/mol. Its IUPAC name is 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
PubChem CID50898368
Molecular FormulaC44H34Cl2N8O5
Molecular Weight825.71 g/mol
Exact Mass824.20
IUPAC Name2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3cnccn3)c-2oc2c(CN(Cc3ccccn3)Cc3cnccn3)c(O)c(Cl)cc12
InChIInChI=1S/C44H34Cl2N8O5/c45-37-17-33-39(31-9-1-2-10-32(31)44(57)58)34-18-38(46)41(56)36(26-54(22-28-8-4-6-12-50-28)24-30-20-48-14-16-52-30)43(34)59-42(33)35(40(37)55)25-53(21-27-7-3-5-11-49-27)23-29-19-47-13-15-51-29/h1-20,55H,21-26H2,(H,57,58)
InChIKeyYZMZCXUXWVQDDX-UHFFFAOYSA-N
XLogP8.05
TPSA171.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.71
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (CID 50898368) is 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3cnccn3)c-2oc2c(CN(Cc3ccccn3)Cc3cnccn3)c(O)c(Cl)cc12.
What is the InChIKey of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The InChIKey is YZMZCXUXWVQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34Cl2N8O5/c45-37-17-33-39(31-9-1-2-10-32(31)44(57)58)34-18-38(46)41(56)36(26-54(22-28-8-4-6-12-50-28)24-30-20-48-14-16-52-30)43(34)59-42(33)35(40(37)55)25-53(21-27-7-3-5-11-49-27)23-29-19-47-13-15-51-29/h1-20,55H,21-26H2,(H,57,58).
What are the key properties of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid has a molecular weight of 825.71 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 50898368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).