About [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624945) has the molecular formula C39H50N4O4
and a molecular weight of 638.85 g/mol. Its IUPAC name is [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624945 |
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| Molecular Formula | C39H50N4O4 |
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| Molecular Weight | 638.85 g/mol |
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| Exact Mass | 638.38 |
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| IUPAC Name | [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C39H50N4O4/c1-41(26-16-28-43-37(44)34-20-10-11-21-35(34)38(43)45)25-14-5-3-2-4-6-15-27-42-29-23-32(24-30-42)47-39(46)40-36-22-13-12-19-33(36)31-17-8-7-9-18-31/h7-13,17-22,32H,2-6,14-16,23-30H2,1H3,(H,40,46) |
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| InChIKey | RGBNOYRXVAUQEJ-UHFFFAOYSA-N |
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| XLogP | 7.72 |
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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 | 17 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.85 |
| LogP ≤ 5 | 7.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624945) is [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is RGBNOYRXVAUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O4/c1-41(26-16-28-43-37(44)34-20-10-11-21-35(34)38(43)45)25-14-5-3-2-4-6-15-27-42-29-23-32(24-30-42)47-39(46)40-36-22-13-12-19-33(36)31-17-8-7-9-18-31/h7-13,17-22,32H,2-6,14-16,23-30H2,1H3,(H,40,46).
What are the key properties of [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 638.85 g/mol, XLogP of 7.72, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).