About (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile (PubChem CID 59049389) has the molecular formula C26H28N6O2
and a molecular weight of 456.55 g/mol. Its IUPAC name is (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile |
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| PubChem CID | 59049389 |
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| Molecular Formula | C26H28N6O2 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.23 |
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| IUPAC Name | (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile |
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| SMILES | [C-]#[N+]/C(C#N)=C(\Nc1ccc2ccccc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O |
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| InChI | InChI=1S/C26H28N6O2/c1-28-23(17-27)25(29-21-12-11-19-8-2-3-9-20(19)16-21)30-22-10-4-5-15-32(26(22)34)18-24(33)31-13-6-7-14-31/h2-3,8-9,11-12,16,22,29-30H,4-7,10,13-15,18H2/b25-23+ |
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| InChIKey | PRPDMTSRMWTXOL-WJTDDFOZSA-N |
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| XLogP | 3.46 |
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| TPSA | 92.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 456.55 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Analyze (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile (CID 59049389) is (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\Nc1ccc2ccccc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
The InChIKey is PRPDMTSRMWTXOL-WJTDDFOZSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-28-23(17-27)25(29-21-12-11-19-8-2-3-9-20(19)16-21)30-22-10-4-5-15-32(26(22)34)18-24(33)31-13-6-7-14-31/h2-3,8-9,11-12,16,22,29-30H,4-7,10,13-15,18H2/b25-23+.
What are the key properties of (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile?
(Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile has a molecular weight of 456.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-(naphthalen-2-ylamino)-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 59049389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).