About 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid
2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid (PubChem CID 126483847) has the molecular formula C31H38N4O4
and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid.
Molecular Properties
| Compound Name | 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid |
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| PubChem CID | 126483847 |
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| Molecular Formula | C31H38N4O4 |
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| Molecular Weight | 530.67 g/mol |
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| Exact Mass | 530.29 |
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| IUPAC Name | 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid |
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| SMILES | O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(c1ccccc1C(O)(C(=O)O)C1CCCC1)C2 |
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| InChI | InChI=1S/C31H38N4O4/c36-21-22-10-11-28-27(18-22)32-33-35(28)15-5-14-34-16-12-30(13-17-34)19-23(20-30)25-8-3-4-9-26(25)31(39,29(37)38)24-6-1-2-7-24/h3-4,8-11,18,21,23-24,39H,1-2,5-7,12-17,19-20H2,(H,37,38) |
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| InChIKey | FPFQNSURXSOOSR-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 108.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.67 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid (CID 126483847) is 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid is O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(c1ccccc1C(O)(C(=O)O)C1CCCC1)C2.
What is the InChIKey of 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid?
The InChIKey is FPFQNSURXSOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c36-21-22-10-11-28-27(18-22)32-33-35(28)15-5-14-34-16-12-30(13-17-34)19-23(20-30)25-8-3-4-9-26(25)31(39,29(37)38)24-6-1-2-7-24/h3-4,8-11,18,21,23-24,39H,1-2,5-7,12-17,19-20H2,(H,37,38).
What are the key properties of 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid?
2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid has a molecular weight of 530.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 126483847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).