About [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate
[2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate (PubChem CID 67516745) has the molecular formula C29H31N5O6
and a molecular weight of 545.60 g/mol. Its IUPAC name is [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate.
Molecular Properties
| Compound Name | [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate |
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| PubChem CID | 67516745 |
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| Molecular Formula | C29H31N5O6 |
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| Molecular Weight | 545.60 g/mol |
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| Exact Mass | 545.23 |
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| IUPAC Name | [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate |
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| SMILES | CC(C)CN1CC(=O)N(c2cnc(OC(=O)N(C)c3ccccc3)c(OC(=O)N(C)c3ccccc3)c2)C(=O)C1 |
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| InChI | InChI=1S/C29H31N5O6/c1-20(2)17-33-18-25(35)34(26(36)19-33)23-15-24(39-28(37)31(3)21-11-7-5-8-12-21)27(30-16-23)40-29(38)32(4)22-13-9-6-10-14-22/h5-16,20H,17-19H2,1-4H3 |
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| InChIKey | WTKZAGAHMJEBFR-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 112.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.60 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The IUPAC name of [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate (CID 67516745) is [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate is CC(C)CN1CC(=O)N(c2cnc(OC(=O)N(C)c3ccccc3)c(OC(=O)N(C)c3ccccc3)c2)C(=O)C1.
What is the InChIKey of [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
The InChIKey is WTKZAGAHMJEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-20(2)17-33-18-25(35)34(26(36)19-33)23-15-24(39-28(37)31(3)21-11-7-5-8-12-21)27(30-16-23)40-29(38)32(4)22-13-9-6-10-14-22/h5-16,20H,17-19H2,1-4H3.
What are the key properties of [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate?
[2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate has a molecular weight of 545.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(phenyl)carbamoyl]oxy-5-[4-(2-methylpropyl)-2,6-dioxopiperazin-1-yl]-3-pyridinyl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 67516745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).