About 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide (PubChem CID 71234113) has the molecular formula C35H40N6O4S
and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide.
Molecular Properties
| Compound Name | 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide |
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| PubChem CID | 71234113 |
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| Molecular Formula | C35H40N6O4S |
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| Molecular Weight | 640.81 g/mol |
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| Exact Mass | 640.28 |
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| IUPAC Name | 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide |
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| SMILES | Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)Cc2cccc3cccnc23)CC1 |
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| InChI | InChI=1S/C35H40N6O4S/c1-26-8-2-3-12-31(26)39-20-22-40(23-21-39)32-15-14-28(35(43)37-17-7-19-41-18-6-13-33(41)42)24-30(32)38-46(44,45)25-29-10-4-9-27-11-5-16-36-34(27)29/h2-5,8-12,14-16,24,38H,6-7,13,17-23,25H2,1H3,(H,37,43) |
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| InChIKey | QLXAZTKITVRHEF-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 640.81 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?
The IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide (CID 71234113) is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide.
What is the SMILES notation for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?
The canonical SMILES for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)Cc2cccc3cccnc23)CC1.
What is the InChIKey of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?
The InChIKey is QLXAZTKITVRHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-26-8-2-3-12-31(26)39-20-22-40(23-21-39)32-15-14-28(35(43)37-17-7-19-41-18-6-13-33(41)42)24-30(32)38-46(44,45)25-29-10-4-9-27-11-5-16-36-34(27)29/h2-5,8-12,14-16,24,38H,6-7,13,17-23,25H2,1H3,(H,37,43).
What are the key properties of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide has a molecular weight of 640.81 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide is sourced from PubChem (CID 71234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).