About methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68968196) has the molecular formula C34H31N5O5
and a molecular weight of 589.65 g/mol. Its IUPAC name is methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
Molecular Properties
| Compound Name | methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate |
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| PubChem CID | 68968196 |
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| Molecular Formula | C34H31N5O5 |
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| Molecular Weight | 589.65 g/mol |
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| Exact Mass | 589.23 |
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| IUPAC Name | methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate |
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| SMILES | COC(=O)N(NC(=O)c1c(CC2NCCN(C3=CCOC=C3)C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C34H31N5O5/c1-43-34(42)39(25-12-6-3-7-13-25)37-32(40)30-26-14-8-9-15-28(26)36-31(23-10-4-2-5-11-23)27(30)22-29-33(41)38(19-18-35-29)24-16-20-44-21-17-24/h2-17,20,29,35H,18-19,21-22H2,1H3,(H,37,40) |
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| InChIKey | GQSKBYSRVPDHKA-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 113.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.65 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68968196) is methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CC2NCCN(C3=CCOC=C3)C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is GQSKBYSRVPDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/c1-43-34(42)39(25-12-6-3-7-13-25)37-32(40)30-26-14-8-9-15-28(26)36-31(23-10-4-2-5-11-23)27(30)22-29-33(41)38(19-18-35-29)24-16-20-44-21-17-24/h2-17,20,29,35H,18-19,21-22H2,1H3,(H,37,40).
What are the key properties of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 589.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68968196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).