About 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 140752379) has the molecular formula C25H27N5O3
and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.
Molecular Properties
| Compound Name | 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 | 140752379 |
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| Molecular Formula | C25H27N5O3 |
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| Molecular Weight | 445.52 g/mol |
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| Exact Mass | 445.21 |
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| IUPAC Name | 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(CCC(N)=O)cc32)cc1 |
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| InChI | InChI=1S/C25H27N5O3/c1-16-24(22(32)15-29-11-9-20(31)10-12-29)25-21(13-17(14-28-25)3-8-23(26)33)30(16)19-6-4-18(27-2)5-7-19/h4-7,13-14,20,31H,3,8-12,15H2,1H3,(H2,26,33) |
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| InChIKey | RDJPRQMVXQGKGN-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 105.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 445.52 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The IUPAC name of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 140752379) is 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 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The canonical SMILES for 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(CCC(N)=O)cc32)cc1.
What is the InChIKey of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
The InChIKey is RDJPRQMVXQGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-24(22(32)15-29-11-9-20(31)10-12-29)25-21(13-17(14-28-25)3-8-23(26)33)30(16)19-6-4-18(27-2)5-7-19/h4-7,13-14,20,31H,3,8-12,15H2,1H3,(H2,26,33).
What are the key properties of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?
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 445.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 140752379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).