About 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22218048) has the molecular formula C35H38N4O3
and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| PubChem CID | 22218048 |
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| Molecular Formula | C35H38N4O3 |
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| Molecular Weight | 562.71 g/mol |
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| Exact Mass | 562.29 |
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| IUPAC Name | 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| SMILES | Cc1c(C#CCO)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12 |
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| InChI | InChI=1S/C35H38N4O3/c1-24-25(8-7-17-40)20-27(35(2,3)4)21-33(24)38-34(41)37-32-14-13-29(30-9-5-6-10-31(30)32)26-11-12-28(36-22-26)23-39-15-18-42-19-16-39/h5-6,9-14,20-22,40H,15-19,23H2,1-4H3,(H2,37,38,41) |
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| InChIKey | OXSRFMNERVPWMR-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 86.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.71 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22218048) is 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is Cc1c(C#CCO)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is OXSRFMNERVPWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-24-25(8-7-17-40)20-27(35(2,3)4)21-33(24)38-34(41)37-32-14-13-29(30-9-5-6-10-31(30)32)26-11-12-28(36-22-26)23-39-15-18-42-19-16-39/h5-6,9-14,20-22,40H,15-19,23H2,1-4H3,(H2,37,38,41).
What are the key properties of 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 562.71 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22218048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).