About N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide
N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide (PubChem CID 158058856) has the molecular formula C28H31N3O4S
and a molecular weight of 505.64 g/mol. Its IUPAC name is N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide |
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| PubChem CID | 158058856 |
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| Molecular Formula | C28H31N3O4S |
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| Molecular Weight | 505.64 g/mol |
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| Exact Mass | 505.20 |
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| IUPAC Name | N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide |
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| SMILES | Cc1ccc2c(SCCCCCOc3coc(CN(C)C(=O)c4cccn4C)cc3=O)ccnc2c1 |
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| InChI | InChI=1S/C28H31N3O4S/c1-20-9-10-22-23(16-20)29-12-11-27(22)36-15-6-4-5-14-34-26-19-35-21(17-25(26)32)18-31(3)28(33)24-8-7-13-30(24)2/h7-13,16-17,19H,4-6,14-15,18H2,1-3H3 |
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| InChIKey | FKJYIJNLSQMXIA-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 77.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.64 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 0 |
| 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 N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide?
The IUPAC name of N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide (CID 158058856) is N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide is Cc1ccc2c(SCCCCCOc3coc(CN(C)C(=O)c4cccn4C)cc3=O)ccnc2c1.
What is the InChIKey of N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide?
The InChIKey is FKJYIJNLSQMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-20-9-10-22-23(16-20)29-12-11-27(22)36-15-6-4-5-14-34-26-19-35-21(17-25(26)32)18-31(3)28(33)24-8-7-13-30(24)2/h7-13,16-17,19H,4-6,14-15,18H2,1-3H3.
What are the key properties of N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide?
N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[[5-[5-(7-methylquinolin-4-yl)sulfanylpentoxy]-4-oxopyran-2-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 158058856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).