About 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 10074142) has the molecular formula C30H26N6O
and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile |
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| PubChem CID | 10074142 |
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| Molecular Formula | C30H26N6O |
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| Molecular Weight | 486.58 g/mol |
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| Exact Mass | 486.22 |
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| IUPAC Name | 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile |
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| SMILES | Cn1cncc1C(NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1 |
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| InChI | InChI=1S/C30H26N6O/c1-35-20-33-18-28(35)29(34-17-22-11-9-21(15-31)10-12-22)30(37)36-14-13-24(16-32)27(19-36)26-8-4-6-23-5-2-3-7-25(23)26/h2-12,18,20,29,34H,13-14,17,19H2,1H3 |
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| InChIKey | VAHCPRCJENJEDO-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 97.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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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 | 486.58 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 10074142) is 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is Cn1cncc1C(NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1.
What is the InChIKey of 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is VAHCPRCJENJEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O/c1-35-20-33-18-28(35)29(34-17-22-11-9-21(15-31)10-12-22)30(37)36-14-13-24(16-32)27(19-36)26-8-4-6-23-5-2-3-7-25(23)26/h2-12,18,20,29,34H,13-14,17,19H2,1H3.
What are the key properties of 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 486.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyanophenyl)methylamino]-2-(3-methylimidazol-4-yl)acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 10074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).