About [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624924) has the molecular formula C37H46N4O4
and a molecular weight of 610.80 g/mol. Its IUPAC name is [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 20624924 |
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| Molecular Formula | C37H46N4O4 |
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| Molecular Weight | 610.80 g/mol |
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| Exact Mass | 610.35 |
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| IUPAC Name | [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CN(CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C37H46N4O4/c1-39(24-14-26-41-35(42)32-18-8-9-19-33(32)36(41)43)23-12-3-2-4-13-25-40-27-21-30(22-28-40)45-37(44)38-34-20-11-10-17-31(34)29-15-6-5-7-16-29/h5-11,15-20,30H,2-4,12-14,21-28H2,1H3,(H,38,44) |
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| InChIKey | GYQCQPBEWMLCJB-UHFFFAOYSA-N |
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| XLogP | 6.94 |
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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 | 15 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.80 |
| LogP ≤ 5 | 6.94 |
| 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-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624924) is [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is GYQCQPBEWMLCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4/c1-39(24-14-26-41-35(42)32-18-8-9-19-33(32)36(41)43)23-12-3-2-4-13-25-40-27-21-30(22-28-40)45-37(44)38-34-20-11-10-17-31(34)29-15-6-5-7-16-29/h5-11,15-20,30H,2-4,12-14,21-28H2,1H3,(H,38,44).
What are the key properties of [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 610.80 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).