About 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide
3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide (PubChem CID 140752340) has the molecular formula C26H29N5O3
and a molecular weight of 459.55 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]butanamide.
Molecular Properties
| Compound Name | 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide |
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| PubChem CID | 140752340 |
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| Molecular Formula | C26H29N5O3 |
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| Molecular Weight | 459.55 g/mol |
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| Exact Mass | 459.23 |
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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]butanamide |
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| SMILES | [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(C)CC(N)=O)cc32)cc1 |
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| InChI | InChI=1S/C26H29N5O3/c1-16(12-24(27)34)18-13-22-26(29-14-18)25(23(33)15-30-10-8-21(32)9-11-30)17(2)31(22)20-6-4-19(28-3)5-7-20/h4-7,13-14,16,21,32H,8-12,15H2,1-2H3,(H2,27,34) |
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| InChIKey | TUAOQORWNBOYDK-UHFFFAOYSA-N |
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| XLogP | 3.50 |
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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 | 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 | 459.55 |
| LogP ≤ 5 | 3.50 |
| 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]butanamide?
The IUPAC name of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide (CID 140752340) is 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide.
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]butanamide?
The canonical SMILES for 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(C)CC(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]butanamide?
The InChIKey is TUAOQORWNBOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16(12-24(27)34)18-13-22-26(29-14-18)25(23(33)15-30-10-8-21(32)9-11-30)17(2)31(22)20-6-4-19(28-3)5-7-20/h4-7,13-14,16,21,32H,8-12,15H2,1-2H3,(H2,27,34).
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]butanamide?
3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide has a molecular weight of 459.55 g/mol, XLogP of 3.50, 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]butanamide is sourced from PubChem (CID 140752340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).