About 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537700) has the molecular formula C32H30N6O3
and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile |
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| PubChem CID | 118537700 |
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| Molecular Formula | C32H30N6O3 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile |
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| SMILES | N#CCC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)CC1 |
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| InChI | InChI=1S/C32H30N6O3/c33-11-7-31(39)38-13-9-26(10-14-38)41-30-6-3-23(19-24(30)21-34)27-8-12-35-32-28(27)20-29(36-32)22-1-4-25(5-2-22)37-15-17-40-18-16-37/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36) |
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| InChIKey | KSKYERIXGVLRHH-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 118.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537700) is 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#CCC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)CC1.
What is the InChIKey of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is KSKYERIXGVLRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c33-11-7-31(39)38-13-9-26(10-14-38)41-30-6-3-23(19-24(30)21-34)27-8-12-35-32-28(27)20-29(36-32)22-1-4-25(5-2-22)37-15-17-40-18-16-37/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36).
What are the key properties of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 546.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).