About 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 5081552) has the molecular formula C40H31ClN4O5
and a molecular weight of 683.16 g/mol. Its IUPAC name is 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid |
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| PubChem CID | 5081552 |
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| Molecular Formula | C40H31ClN4O5 |
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| Molecular Weight | 683.16 g/mol |
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| Exact Mass | 682.20 |
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| IUPAC Name | 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid |
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| SMILES | O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3ccccc3CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12 |
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| InChI | InChI=1S/C40H31ClN4O5/c41-33-19-31-37(20-36(33)47)50-39-30(38(31)28-12-2-3-13-29(28)40(48)49)15-16-35(46)32(39)21-44-34-14-4-1-9-25(34)22-45(23-26-10-5-7-17-42-26)24-27-11-6-8-18-43-27/h1-20,44,46H,21-24H2,(H,48,49) |
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| InChIKey | UHNQTFFTOHVMJY-UHFFFAOYSA-N |
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| XLogP | 8.23 |
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| TPSA | 128.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 683.16 |
| LogP ≤ 5 | 8.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (CID 5081552) is 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3ccccc3CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.
What is the InChIKey of 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is UHNQTFFTOHVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31ClN4O5/c41-33-19-31-37(20-36(33)47)50-39-30(38(31)28-12-2-3-13-29(28)40(48)49)15-16-35(46)32(39)21-44-34-14-4-1-9-25(34)22-45(23-26-10-5-7-17-42-26)24-27-11-6-8-18-43-27/h1-20,44,46H,21-24H2,(H,48,49).
What are the key properties of 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 683.16 g/mol, XLogP of 8.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 5081552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).