About 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 140752260) has the molecular formula C25H28N6O3
and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.
Molecular Properties
| Compound Name | 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide |
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| PubChem CID | 140752260 |
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| Molecular Formula | C25H28N6O3 |
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| Molecular Weight | 460.54 g/mol |
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| Exact Mass | 460.22 |
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| IUPAC Name | 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide |
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| SMILES | [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(N)C(N)=O)cc32)cc1 |
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| InChI | InChI=1S/C25H28N6O3/c1-15-23(22(33)14-30-9-7-19(32)8-10-30)24-21(12-16(13-29-24)11-20(26)25(27)34)31(15)18-5-3-17(28-2)4-6-18/h3-6,12-13,19-20,32H,7-11,14,26H2,1H3,(H2,27,34) |
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| InChIKey | IKWMFEPDVGOHAF-UHFFFAOYSA-N |
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| XLogP | 1.88 |
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| TPSA | 131.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 460.54 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The IUPAC name of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 140752260) is 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.
What is the SMILES notation for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The canonical SMILES for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(N)C(N)=O)cc32)cc1.
What is the InChIKey of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The InChIKey is IKWMFEPDVGOHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-15-23(22(33)14-30-9-7-19(32)8-10-30)24-21(12-16(13-29-24)11-20(26)25(27)34)31(15)18-5-3-17(28-2)4-6-18/h3-6,12-13,19-20,32H,7-11,14,26H2,1H3,(H2,27,34).
What are the key properties of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 460.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 140752260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).