About [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (PubChem CID 67498949) has the molecular formula C30H42IN3O3
and a molecular weight of 619.59 g/mol. Its IUPAC name is [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.
Molecular Properties
| Compound Name | [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid |
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| PubChem CID | 67498949 |
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| Molecular Formula | C30H42IN3O3 |
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| Molecular Weight | 619.59 g/mol |
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| Exact Mass | 619.23 |
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| IUPAC Name | [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid |
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| SMILES | COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1ccc(I)cc1 |
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| InChI | InChI=1S/C30H42IN3O3/c1-22-10-15-29(37-2)28(18-22)34(30(35)36)27-19-25-8-7-9-26(20-27)33(25)17-6-4-3-5-16-32-21-23-11-13-24(31)14-12-23/h10-15,18,25-27,32H,3-9,16-17,19-21H2,1-2H3,(H,35,36) |
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| InChIKey | OWGHQVARMRNJEZ-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 65.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.59 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The IUPAC name of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (CID 67498949) is [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.
What is the SMILES notation for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The canonical SMILES for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1ccc(I)cc1.
What is the InChIKey of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The InChIKey is OWGHQVARMRNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42IN3O3/c1-22-10-15-29(37-2)28(18-22)34(30(35)36)27-19-25-8-7-9-26(20-27)33(25)17-6-4-3-5-16-32-21-23-11-13-24(31)14-12-23/h10-15,18,25-27,32H,3-9,16-17,19-21H2,1-2H3,(H,35,36).
What are the key properties of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid has a molecular weight of 619.59 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is sourced from PubChem (CID 67498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).