About tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate
tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 123223942) has the molecular formula C24H28FN4O3+
and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate |
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| PubChem CID | 123223942 |
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| Molecular Formula | C24H28FN4O3+ |
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| Molecular Weight | 439.51 g/mol |
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| Exact Mass | 439.21 |
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| IUPAC Name | tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate |
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| SMILES | CC1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)N=C12 |
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| InChI | InChI=1S/C24H28FN4O3/c1-15-12-20(17-6-8-18(25)9-7-17)29-14-19(26-21(15)29)22(30)27-10-11-28(16(2)13-27)23(31)32-24(3,4)5/h6-9,12,14,16H,10-11,13H2,1-5H3/q+1 |
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| InChIKey | RCYBUONJTKBGAL-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 65.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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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 | 439.51 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 123223942) is tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate is CC1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)N=C12.
What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RCYBUONJTKBGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN4O3/c1-15-12-20(17-6-8-18(25)9-7-17)29-14-19(26-21(15)29)22(30)27-10-11-28(16(2)13-27)23(31)32-24(3,4)5/h6-9,12,14,16H,10-11,13H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123223942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).