About tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111994140) has the molecular formula C23H39IN6O2
and a molecular weight of 558.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
Molecular Properties
| Compound Name | tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide |
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| PubChem CID | 111994140 |
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| Molecular Formula | C23H39IN6O2 |
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| Molecular Weight | 558.51 g/mol |
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| Exact Mass | 558.22 |
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| IUPAC Name | tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide |
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| SMILES | C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I |
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| InChI | InChI=1S/C23H38N6O2.HI/c1-23(2,3)31-22(30)27-19-10-14-29(17-19)21(24-4)26-16-18-9-11-25-20(15-18)28-12-7-5-6-8-13-28;/h9,11,15,19H,5-8,10,12-14,16-17H2,1-4H3,(H,24,26)(H,27,30);1H |
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| InChIKey | ADGPXBAEQAWFPV-UHFFFAOYSA-N |
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| XLogP | 3.75 |
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| TPSA | 82.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.51 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111994140) is tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is ADGPXBAEQAWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-23(2,3)31-22(30)27-19-10-14-29(17-19)21(24-4)26-16-18-9-11-25-20(15-18)28-12-7-5-6-8-13-28;/h9,11,15,19H,5-8,10,12-14,16-17H2,1-4H3,(H,24,26)(H,27,30);1H.
What are the key properties of tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111994140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).