About [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624899) has the molecular formula C38H40N4O4
and a molecular weight of 616.76 g/mol. Its IUPAC name is [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624899 |
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| Molecular Formula | C38H40N4O4 |
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| Molecular Weight | 616.76 g/mol |
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| Exact Mass | 616.30 |
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| IUPAC Name | [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 |
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| InChI | InChI=1S/C38H40N4O4/c1-40(22-9-23-42-36(43)33-13-5-6-14-34(33)37(42)44)26-28-16-18-29(19-17-28)27-41-24-20-31(21-25-41)46-38(45)39-35-15-8-7-12-32(35)30-10-3-2-4-11-30/h2-8,10-19,31H,9,20-27H2,1H3,(H,39,45) |
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| InChIKey | SBMRRYRISBCNIY-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 82.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.76 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624899) is [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is SBMRRYRISBCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-40(22-9-23-42-36(43)33-13-5-6-14-34(33)37(42)44)26-28-16-18-29(19-17-28)27-41-24-20-31(21-25-41)46-38(45)39-35-15-8-7-12-32(35)30-10-3-2-4-11-30/h2-8,10-19,31H,9,20-27H2,1H3,(H,39,45).
What are the key properties of [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 616.76 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).