About [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 58024026) has the molecular formula C26H26ClN4O+
and a molecular weight of 445.97 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone |
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| PubChem CID | 58024026 |
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| Molecular Formula | C26H26ClN4O+ |
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| Molecular Weight | 445.97 g/mol |
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| Exact Mass | 445.18 |
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| IUPAC Name | [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone |
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| SMILES | CN(C)c1ccc(C2CCN(C(=O)c3[nH]c(-c4cccc(Cl)c4)c4cccc[n+]34)C2)cc1 |
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| InChI | InChI=1S/C26H25ClN4O/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25/h3-12,14,16,20H,13,15,17H2,1-2H3/p+1 |
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| InChIKey | DALDGKYNWRWEOG-UHFFFAOYSA-O |
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| XLogP | 4.77 |
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| TPSA | 43.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 445.97 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (CID 58024026) is [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is CN(C)c1ccc(C2CCN(C(=O)c3[nH]c(-c4cccc(Cl)c4)c4cccc[n+]34)C2)cc1.
What is the InChIKey of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is DALDGKYNWRWEOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25ClN4O/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25/h3-12,14,16,20H,13,15,17H2,1-2H3/p+1.
What are the key properties of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 445.97 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58024026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).