About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551924) has the molecular formula C32H33N5O4
and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
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| PubChem CID | 118551924 |
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| Molecular Formula | C32H33N5O4 |
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| Molecular Weight | 551.65 g/mol |
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| Exact Mass | 551.25 |
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| IUPAC Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile |
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| SMILES | Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)nccc2[nH]1 |
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| InChI | InChI=1S/C32H33N5O4/c1-21-16-24(36-12-14-40-15-13-36)3-4-26(21)29-18-27-28(35-29)6-9-34-32(27)22-2-5-30(23(17-22)19-33)41-25-7-10-37(11-8-25)31(39)20-38/h2-6,9,16-18,25,35,38H,7-8,10-15,20H2,1H3 |
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| InChIKey | FBYZWRTXIAPTIA-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 114.71 Ų |
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| H-Bond Donors | 2 |
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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 | 551.65 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551924) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-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-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)nccc2[nH]1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is FBYZWRTXIAPTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-21-16-24(36-12-14-40-15-13-36)3-4-26(21)29-18-27-28(35-29)6-9-34-32(27)22-2-5-30(23(17-22)19-33)41-25-7-10-37(11-8-25)31(39)20-38/h2-6,9,16-18,25,35,38H,7-8,10-15,20H2,1H3.
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 551.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).