About 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 166633731) has the molecular formula C28H32N4O3
and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea.
Molecular Properties
| Compound Name | 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea |
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| PubChem CID | 166633731 |
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| Molecular Formula | C28H32N4O3 |
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| Molecular Weight | 472.59 g/mol |
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| Exact Mass | 472.25 |
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| IUPAC Name | 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea |
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| SMILES | C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1ccc(OC)cc1)c1ccnc2ccc(OC)cc12 |
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| InChI | InChI=1S/C28H32N4O3/c1-4-18-17-32-14-12-19(18)15-26(32)27(31-28(33)30-20-5-7-21(34-2)8-6-20)23-11-13-29-25-10-9-22(35-3)16-24(23)25/h4-11,13,16,18-19,26-27H,1,12,14-15,17H2,2-3H3,(H2,30,31,33)/t18?,19?,26-,27-/m0/s1 |
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| InChIKey | JELXXKILZYJQJI-BOOWZDDJSA-N |
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| XLogP | 5.01 |
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| TPSA | 75.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.59 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea (CID 166633731) is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is JELXXKILZYJQJI-BOOWZDDJSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-18-17-32-14-12-19(18)15-26(32)27(31-28(33)30-20-5-7-21(34-2)8-6-20)23-11-13-29-25-10-9-22(35-3)16-24(23)25/h4-11,13,16,18-19,26-27H,1,12,14-15,17H2,2-3H3,(H2,30,31,33)/t18?,19?,26-,27-/m0/s1.
What are the key properties of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea?
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 472.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 166633731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).