About N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide
N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide (PubChem CID 58966863) has the molecular formula C34H29N5O3S
and a molecular weight of 587.71 g/mol. Its IUPAC name is N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide.
Molecular Properties
| Compound Name | N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide |
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| PubChem CID | 58966863 |
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| Molecular Formula | C34H29N5O3S |
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| Molecular Weight | 587.71 g/mol |
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| Exact Mass | 587.20 |
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| IUPAC Name | N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide |
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| SMILES | COc1ccc(/C(=N/c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)NO)c2ccccc12 |
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| InChI | InChI=1S/C34H29N5O3S/c1-42-29-19-18-26(24-12-4-5-13-25(24)29)33(39-41)37-32-27-14-6-7-15-28(27)36-34(38-32)35-20-22-10-2-8-16-30(22)43-31-17-9-3-11-23(31)21-40/h2-19,40-41H,20-21H2,1H3,(H2,35,36,37,38,39) |
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| InChIKey | WJJRIJHXRAOKRQ-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 111.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.71 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide?
The IUPAC name of N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide (CID 58966863) is N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide.
What is the SMILES notation for N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide?
The canonical SMILES for N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide is COc1ccc(/C(=N/c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)NO)c2ccccc12.
What is the InChIKey of N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide?
The InChIKey is WJJRIJHXRAOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3S/c1-42-29-19-18-26(24-12-4-5-13-25(24)29)33(39-41)37-32-27-14-6-7-15-28(27)36-34(38-32)35-20-22-10-2-8-16-30(22)43-31-17-9-3-11-23(31)21-40/h2-19,40-41H,20-21H2,1H3,(H2,35,36,37,38,39).
What are the key properties of N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide?
N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide has a molecular weight of 587.71 g/mol, XLogP of 7.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-4-methoxynaphthalene-1-carboximidamide is sourced from PubChem (CID 58966863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).