About N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide (PubChem CID 23533362) has the molecular formula C32H39N5O5
and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide |
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| PubChem CID | 23533362 |
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| Molecular Formula | C32H39N5O5 |
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| Molecular Weight | 573.69 g/mol |
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| Exact Mass | 573.30 |
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| IUPAC Name | N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide |
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| SMILES | COc1cc(N2CCN(C)CC2)c2oc(C(=O)Nc3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3)cc(=O)c2c1 |
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| InChI | InChI=1S/C32H39N5O5/c1-34-11-13-36(14-12-34)27-20-25(41-2)19-26-28(38)21-29(42-30(26)27)31(39)33-23-7-9-24(10-8-23)35-15-17-37(18-16-35)32(40)22-5-3-4-6-22/h7-10,19-22H,3-6,11-18H2,1-2H3,(H,33,39) |
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| InChIKey | CPXRKZVEHQNKPB-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 98.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 573.69 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide (CID 23533362) is N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide is COc1cc(N2CCN(C)CC2)c2oc(C(=O)Nc3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3)cc(=O)c2c1.
What is the InChIKey of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The InChIKey is CPXRKZVEHQNKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-34-11-13-36(14-12-34)27-20-25(41-2)19-26-28(38)21-29(42-30(26)27)31(39)33-23-7-9-24(10-8-23)35-15-17-37(18-16-35)32(40)22-5-3-4-6-22/h7-10,19-22H,3-6,11-18H2,1-2H3,(H,33,39).
What are the key properties of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 23533362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).