About 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 70313871) has the molecular formula C27H31N5O2
and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
Molecular Properties
| Compound Name | 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| PubChem CID | 70313871 |
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| Molecular Formula | C27H31N5O2 |
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| Molecular Weight | 457.58 g/mol |
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| Exact Mass | 457.25 |
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| IUPAC Name | 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| SMILES | CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCCC4)n(CC=C(C)C)c3c2=O)c1 |
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| InChI | InChI=1S/C27H31N5O2/c1-4-20-9-8-10-21(15-20)23(33)17-31-18-29-24-22(16-28)26(30-12-6-5-7-13-30)32(14-11-19(2)3)25(24)27(31)34/h8-11,15,18H,4-7,12-14,17H2,1-3H3 |
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| InChIKey | ODFSWOHULNDYLJ-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 83.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 457.58 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 70313871) is 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCCC4)n(CC=C(C)C)c3c2=O)c1.
What is the InChIKey of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ODFSWOHULNDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-20-9-8-10-21(15-20)23(33)17-31-18-29-24-22(16-28)26(30-12-6-5-7-13-30)32(14-11-19(2)3)25(24)27(31)34/h8-11,15,18H,4-7,12-14,17H2,1-3H3.
What are the key properties of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 70313871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).