About 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 88911622) has the molecular formula C44H32N4O9
and a molecular weight of 760.76 g/mol. Its IUPAC name is 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid |
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| PubChem CID | 88911622 |
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| Molecular Formula | C44H32N4O9 |
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| Molecular Weight | 760.76 g/mol |
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| Exact Mass | 760.22 |
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| IUPAC Name | 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid |
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| SMILES | COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(=O)OC)nc67)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1 |
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| InChI | InChI=1S/C44H32N4O9/c1-55-43(53)33-17-13-23-7-5-11-31(38(23)47-33)45-21-29-35(49)19-15-27-37(25-9-3-4-10-26(25)42(51)52)28-16-20-36(50)30(41(28)57-40(27)29)22-46-32-12-6-8-24-14-18-34(44(54)56-2)48-39(24)32/h3-20,45-46,49H,21-22H2,1-2H3,(H,51,52) |
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| InChIKey | QUAMLQZNUQOHOW-UHFFFAOYSA-N |
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| XLogP | 7.86 |
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| TPSA | 190.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 760.76 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
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-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid (CID 88911622) is 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid is COC(=O)c1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C(=O)OC)nc67)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.
What is the InChIKey of 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is QUAMLQZNUQOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O9/c1-55-43(53)33-17-13-23-7-5-11-31(38(23)47-33)45-21-29-35(49)19-15-27-37(25-9-3-4-10-26(25)42(51)52)28-16-20-36(50)30(41(28)57-40(27)29)22-46-32-12-6-8-24-14-18-34(44(54)56-2)48-39(24)32/h3-20,45-46,49H,21-22H2,1-2H3,(H,51,52).
What are the key properties of 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid?
2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 760.76 g/mol, XLogP of 7.86, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 88911622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).