About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide (PubChem CID 19972405) has the molecular formula C31H32N4O6
and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide.
Molecular Properties
| Compound Name | N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide |
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| PubChem CID | 19972405 |
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| Molecular Formula | C31H32N4O6 |
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| Molecular Weight | 556.62 g/mol |
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| Exact Mass | 556.23 |
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| IUPAC Name | N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide |
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| SMILES | COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4cccc([N+](=O)[O-])c4)oc23)CC1 |
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| InChI | InChI=1S/C31H32N4O6/c1-21-28(36)24-10-6-11-25(30(24)41-29(21)22-8-5-9-23(20-22)35(38)39)31(37)32-14-7-15-33-16-18-34(19-17-33)26-12-3-4-13-27(26)40-2/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,32,37) |
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| InChIKey | XLTYXBXWGGUUCY-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 118.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.62 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide (CID 19972405) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4cccc([N+](=O)[O-])c4)oc23)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide?
The InChIKey is XLTYXBXWGGUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-21-28(36)24-10-6-11-25(30(24)41-29(21)22-8-5-9-23(20-22)35(38)39)31(37)32-14-7-15-33-16-18-34(19-17-33)26-12-3-4-13-27(26)40-2/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,32,37).
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-(3-nitrophenyl)-4-oxochromene-8-carboxamide is sourced from PubChem (CID 19972405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).