About methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 163121044) has the molecular formula C24H22N3O6-
and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate |
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| PubChem CID | 163121044 |
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| Molecular Formula | C24H22N3O6- |
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| Molecular Weight | 448.46 g/mol |
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| Exact Mass | 448.15 |
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| IUPAC Name | methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate |
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| SMILES | COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1cccc(N([O-])O)c1 |
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| InChI | InChI=1S/C24H22N3O6/c1-14-11-18-20(23(28)26(14)13-15-7-4-3-5-8-15)19(21(22(25)33-18)24(29)32-2)16-9-6-10-17(12-16)27(30)31/h3-12,19,30H,13,25H2,1-2H3/q-1/t19-/m1/s1 |
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| InChIKey | KCGPTTAPJHSVFZ-LJQANCHMSA-N |
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| XLogP | 2.77 |
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| TPSA | 130.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.46 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 163121044) is methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1cccc(N([O-])O)c1.
What is the InChIKey of methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is KCGPTTAPJHSVFZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N3O6/c1-14-11-18-20(23(28)26(14)13-15-7-4-3-5-8-15)19(21(22(25)33-18)24(29)32-2)16-9-6-10-17(12-16)27(30)31/h3-12,19,30H,13,25H2,1-2H3/q-1/t19-/m1/s1.
What are the key properties of methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-6-benzyl-4-[3-[hydroxy(oxido)amino]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 163121044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).