About 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875753) has the molecular formula C30H31N5O3
and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
Molecular Properties
| Compound Name | 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one |
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| PubChem CID | 135875753 |
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| Molecular Formula | C30H31N5O3 |
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| Molecular Weight | 509.61 g/mol |
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| Exact Mass | 509.24 |
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| IUPAC Name | 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one |
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| SMILES | CC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(N5CC(C)NC(C)C5)cc4)c3c2)c1 |
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| InChI | InChI=1S/C30H31N5O3/c1-18-16-35(17-19(2)32-18)25-10-7-22(8-11-25)31-15-28-27-14-24(9-12-26(27)29(37)34-30(28)38)33-23-6-4-5-21(13-23)20(3)36/h4-15,18-19,32-33H,16-17H2,1-3H3,(H2,34,37,38)/b31-15+ |
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| InChIKey | ARYCDXIONXMOEU-IBBHUPRXSA-N |
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| XLogP | 5.12 |
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| TPSA | 109.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.61 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875753) is 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(N5CC(C)NC(C)C5)cc4)c3c2)c1.
What is the InChIKey of 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is ARYCDXIONXMOEU-IBBHUPRXSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-18-16-35(17-19(2)32-18)25-10-7-22(8-11-25)31-15-28-27-14-24(9-12-26(27)29(37)34-30(28)38)33-23-6-4-5-21(13-23)20(3)36/h4-15,18-19,32-33H,16-17H2,1-3H3,(H2,34,37,38)/b31-15+.
What are the key properties of 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 509.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).