About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551927) has the molecular formula C32H31N5O4
and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
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| PubChem CID | 118551927 |
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| Molecular Formula | C32H31N5O4 |
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| Molecular Weight | 549.63 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
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| SMILES | N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1 |
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| InChI | InChI=1S/C32H31N5O4/c33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37/h3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2 |
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| InChIKey | MUZPONFIHAIAMT-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 122.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 549.63 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551927) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is MUZPONFIHAIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37/h3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2.
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 549.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).