About but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433350) has the molecular formula C26H33N3O3
and a molecular weight of 435.57 g/mol. Its IUPAC name is but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| PubChem CID | 59433350 |
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| Molecular Formula | C26H33N3O3 |
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| Molecular Weight | 435.57 g/mol |
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| Exact Mass | 435.25 |
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| IUPAC Name | but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| SMILES | C#CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccccc13)C2 |
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| InChI | InChI=1S/C26H33N3O3/c1-3-4-15-32-25(31)29-20-9-10-21(29)17-22(16-20)27-13-11-26(12-14-27)18-28(19(2)30)24-8-6-5-7-23(24)26/h1,5-8,20-22H,4,9-18H2,2H3 |
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| InChIKey | LXRYYXLMCFORPB-UHFFFAOYSA-N |
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| XLogP | 3.54 |
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| TPSA | 53.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.57 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433350) is but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccccc13)C2.
What is the InChIKey of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LXRYYXLMCFORPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-4-15-32-25(31)29-20-9-10-21(29)17-22(16-20)27-13-11-26(12-14-27)18-28(19(2)30)24-8-6-5-7-23(24)26/h1,5-8,20-22H,4,9-18H2,2H3.
What are the key properties of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).