[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
C66H69F3N6O8S — CID 157324305
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2
InChIInChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3
InChIKeyBENKZBXEVZDXEN-UHFFFAOYSA-N
MW1163.37 g/mol
LogP9.71
Rot. Bonds7
About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 157324305) has the molecular formula C66H69F3N6O8S and a molecular weight of 1163.37 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone |
|---|---|
| PubChem CID | 157324305 |
| Molecular Formula | C66H69F3N6O8S |
| Molecular Weight | 1163.37 g/mol |
| Exact Mass | 1162.48 |
| IUPAC Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone |
| SMILES | CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2 |
| InChI | InChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3 |
| InChIKey | BENKZBXEVZDXEN-UHFFFAOYSA-N |
| XLogP | 9.71 |
| TPSA | 200.82 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1163.37 |
| LogP ≤ 5 | 9.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 157324305) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BENKZBXEVZDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 1163.37 g/mol, XLogP of 9.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 157324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157324305 — identifiers, structure, computed properties (public domain)
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