About [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone
[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone (PubChem CID 59686171) has the molecular formula C22H25Cl2N3O
and a molecular weight of 418.37 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone.
Molecular Properties
| Compound Name | [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone |
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| PubChem CID | 59686171 |
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| Molecular Formula | C22H25Cl2N3O |
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| Molecular Weight | 418.37 g/mol |
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| Exact Mass | 417.14 |
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| IUPAC Name | [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone |
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| SMILES | CC(C)N1CC2(CCN(C(=O)c3cccnc3Cl)CC2)C1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C22H25Cl2N3O/c1-15(2)27-14-22(19(27)16-5-7-17(23)8-6-16)9-12-26(13-10-22)21(28)18-4-3-11-25-20(18)24/h3-8,11,15,19H,9-10,12-14H2,1-2H3 |
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| InChIKey | QCIIEYRMOWYUTN-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 36.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 418.37 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone (CID 59686171) is [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone is CC(C)N1CC2(CCN(C(=O)c3cccnc3Cl)CC2)C1c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone?
The InChIKey is QCIIEYRMOWYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-15(2)27-14-22(19(27)16-5-7-17(23)8-6-16)9-12-26(13-10-22)21(28)18-4-3-11-25-20(18)24/h3-8,11,15,19H,9-10,12-14H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone?
[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone has a molecular weight of 418.37 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 59686171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).