About N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide
N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide (PubChem CID 157097022) has the molecular formula C33H32N4O2
and a molecular weight of 516.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide |
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| PubChem CID | 157097022 |
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| Molecular Formula | C33H32N4O2 |
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| Molecular Weight | 516.65 g/mol |
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| Exact Mass | 516.25 |
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| IUPAC Name | N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide |
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| SMILES | C=C1CN(Cc2ccc(C(=O)Cc3ccccc3N)cc2)C(CC(=O)Nc2ccccc2N)c2ccccc21 |
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| InChI | InChI=1S/C33H32N4O2/c1-22-20-37(21-23-14-16-24(17-15-23)32(38)18-25-8-2-5-11-28(25)34)31(27-10-4-3-9-26(22)27)19-33(39)36-30-13-7-6-12-29(30)35/h2-17,31H,1,18-21,34-35H2,(H,36,39) |
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| InChIKey | PKQLFKIMDOFJIN-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 101.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.65 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide?
The IUPAC name of N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide (CID 157097022) is N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide?
The canonical SMILES for N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide is C=C1CN(Cc2ccc(C(=O)Cc3ccccc3N)cc2)C(CC(=O)Nc2ccccc2N)c2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide?
The InChIKey is PKQLFKIMDOFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2/c1-22-20-37(21-23-14-16-24(17-15-23)32(38)18-25-8-2-5-11-28(25)34)31(27-10-4-3-9-26(22)27)19-33(39)36-30-13-7-6-12-29(30)35/h2-17,31H,1,18-21,34-35H2,(H,36,39).
What are the key properties of N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide?
N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide has a molecular weight of 516.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 157097022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).