About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 16734878) has the molecular formula C30H33N5O3
and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide |
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| PubChem CID | 16734878 |
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| Molecular Formula | C30H33N5O3 |
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| Molecular Weight | 511.63 g/mol |
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| Exact Mass | 511.26 |
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| IUPAC Name | N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide |
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| SMILES | Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12 |
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| InChI | InChI=1S/C30H33N5O3/c1-30(2,3)26-17-27(34(4)33-26)32-29(37)28(36)25-12-11-22(23-7-5-6-8-24(23)25)20-9-10-21(31-18-20)19-35-13-15-38-16-14-35/h5-12,17-18H,13-16,19H2,1-4H3,(H,32,37) |
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| InChIKey | ZTWYEISFWJJJTC-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 89.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.63 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide (CID 16734878) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide is Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is ZTWYEISFWJJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)26-17-27(34(4)33-26)32-29(37)28(36)25-12-11-22(23-7-5-6-8-24(23)25)20-9-10-21(31-18-20)19-35-13-15-38-16-14-35/h5-12,17-18H,13-16,19H2,1-4H3,(H,32,37).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 511.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 16734878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).