About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide (PubChem CID 10282272) has the molecular formula C37H41N5O3
and a molecular weight of 603.77 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide.
Molecular Properties
| Compound Name | N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide |
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| PubChem CID | 10282272 |
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| Molecular Formula | C37H41N5O3 |
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| Molecular Weight | 603.77 g/mol |
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| Exact Mass | 603.32 |
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| IUPAC Name | N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide |
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| SMILES | CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1 |
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| InChI | InChI=1S/C37H41N5O3/c1-37(2,3)28-15-17-29(18-16-28)42-30(23-33(41-42)32-22-26-9-7-8-10-27(26)24-39-32)11-5-4-6-12-35(44)40-34(36(38)45)21-25-13-19-31(43)20-14-25/h7-10,13-20,22-24,34,43H,4-6,11-12,21H2,1-3H3,(H2,38,45)(H,40,44) |
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| InChIKey | NWYPBTOYMHTIQD-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 123.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.77 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide (CID 10282272) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide is CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?
The InChIKey is NWYPBTOYMHTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3/c1-37(2,3)28-15-17-29(18-16-28)42-30(23-33(41-42)32-22-26-9-7-8-10-27(26)24-39-32)11-5-4-6-12-35(44)40-34(36(38)45)21-25-13-19-31(43)20-14-25/h7-10,13-20,22-24,34,43H,4-6,11-12,21H2,1-3H3,(H2,38,45)(H,40,44).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide has a molecular weight of 603.77 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 10282272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).