About 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (PubChem CID 10674564) has the molecular formula C33H39N5O4
and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide |
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| PubChem CID | 10674564 |
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| Molecular Formula | C33H39N5O4 |
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| Molecular Weight | 569.71 g/mol |
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| Exact Mass | 569.30 |
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| IUPAC Name | 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide |
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| SMILES | CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1 |
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| InChI | InChI=1S/C33H39N5O4/c1-23(2)42-30-9-6-5-8-29(30)37-20-18-36(19-21-37)17-7-16-34-31(39)24-10-15-27-28(22-24)33(41)38(32(27)40)26-13-11-25(12-14-26)35(3)4/h5-6,8-15,22-23H,7,16-21H2,1-4H3,(H,34,39) |
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| InChIKey | OTYOCRKXZWOSNV-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 85.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.71 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (CID 10674564) is 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The InChIKey is OTYOCRKXZWOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-23(2)42-30-9-6-5-8-29(30)37-20-18-36(19-21-37)17-7-16-34-31(39)24-10-15-27-28(22-24)33(41)38(32(27)40)26-13-11-25(12-14-26)35(3)4/h5-6,8-15,22-23H,7,16-21H2,1-4H3,(H,34,39).
What are the key properties of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 10674564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).