1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol
C105H107F2N9O9 — CID 158884213
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol
SMILESCOc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccc3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccn3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccco3)ccc2n1.COc1nc2cccc(C(O)(CCN(C)C)c3c(F)cccc3F)c2cc1-c1ccccc1
InChIInChI=1S/C27H26F2N2O2.C27H28N2O2.C26H27N3O2.C25H26N2O3/c1-31(2)16-15-27(32,25-22(28)12-8-13-23(25)29)21-11-7-14-24-20(21)17-19(26(30-24)33-3)18-9-5-4-6-10-18;1-29(2)17-16-27(30,21-12-8-5-9-13-21)22-14-15-25-24(18-22)23(19-26(28-25)31-3)20-10-6-4-7-11-20;1-29(2)16-14-26(30,24-11-7-8-15-27-24)20-12-13-23-22(17-20)21(18-25(28-23)31-3)19-9-5-4-6-10-19;1-27(2)14-13-25(28,23-10-7-15-30-23)19-11-12-22-21(16-19)20(17-24(26-22)29-3)18-8-5-4-6-9-18/h4-14,17,32H,15-16H2,1-3H3;4-15,18-19,30H,16-17H2,1-3H3;4-13,15,17-18,30H,14,16H2,1-3H3;4-12,15-17,28H,13-14H2,1-3H3
InChIKeyJDKIHTRUBPESPU-UHFFFAOYSA-N
MW1677.06 g/mol
LogP19.66
Rot. Bonds28
About 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol
1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol (PubChem CID 158884213) has the molecular formula C105H107F2N9O9 and a molecular weight of 1677.06 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol.
Molecular Properties
| Compound Name | 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol |
|---|---|
| PubChem CID | 158884213 |
| Molecular Formula | C105H107F2N9O9 |
| Molecular Weight | 1677.06 g/mol |
| Exact Mass | 1675.82 |
| IUPAC Name | 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol |
| SMILES | COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccc3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccn3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccco3)ccc2n1.COc1nc2cccc(C(O)(CCN(C)C)c3c(F)cccc3F)c2cc1-c1ccccc1 |
| InChI | InChI=1S/C27H26F2N2O2.C27H28N2O2.C26H27N3O2.C25H26N2O3/c1-31(2)16-15-27(32,25-22(28)12-8-13-23(25)29)21-11-7-14-24-20(21)17-19(26(30-24)33-3)18-9-5-4-6-10-18;1-29(2)17-16-27(30,21-12-8-5-9-13-21)22-14-15-25-24(18-22)23(19-26(28-25)31-3)20-10-6-4-7-11-20;1-29(2)16-14-26(30,24-11-7-8-15-27-24)20-12-13-23-22(17-20)21(18-25(28-23)31-3)19-9-5-4-6-10-19;1-27(2)14-13-25(28,23-10-7-15-30-23)19-11-12-22-21(16-19)20(17-24(26-22)29-3)18-8-5-4-6-9-18/h4-14,17,32H,15-16H2,1-3H3;4-15,18-19,30H,16-17H2,1-3H3;4-13,15,17-18,30H,14,16H2,1-3H3;4-12,15-17,28H,13-14H2,1-3H3 |
| InChIKey | JDKIHTRUBPESPU-UHFFFAOYSA-N |
| XLogP | 19.66 |
| TPSA | 208.39 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1677.06 |
| LogP ≤ 5 | 19.66 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol (CID 158884213) is 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol is COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccc3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccccn3)ccc2n1.COc1cc(-c2ccccc2)c2cc(C(O)(CCN(C)C)c3ccco3)ccc2n1.COc1nc2cccc(C(O)(CCN(C)C)c3c(F)cccc3F)c2cc1-c1ccccc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol?
The InChIKey is JDKIHTRUBPESPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O2.C27H28N2O2.C26H27N3O2.C25H26N2O3/c1-31(2)16-15-27(32,25-22(28)12-8-13-23(25)29)21-11-7-14-24-20(21)17-19(26(30-24)33-3)18-9-5-4-6-10-18;1-29(2)17-16-27(30,21-12-8-5-9-13-21)22-14-15-25-24(18-22)23(19-26(28-25)31-3)20-10-6-4-7-11-20;1-29(2)16-14-26(30,24-11-7-8-15-27-24)20-12-13-23-22(17-20)21(18-25(28-23)31-3)19-9-5-4-6-10-19;1-27(2)14-13-25(28,23-10-7-15-30-23)19-11-12-22-21(16-19)20(17-24(26-22)29-3)18-8-5-4-6-9-18/h4-14,17,32H,15-16H2,1-3H3;4-15,18-19,30H,16-17H2,1-3H3;4-13,15,17-18,30H,14,16H2,1-3H3;4-12,15-17,28H,13-14H2,1-3H3.
What are the key properties of 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol?
1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol has a molecular weight of 1677.06 g/mol, XLogP of 19.66, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol;3-(dimethylamino)-1-(furan-2-yl)-1-(2-methoxy-4-phenylquinolin-6-yl)propan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-phenylpropan-1-ol;3-(dimethylamino)-1-(2-methoxy-4-phenylquinolin-6-yl)-1-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 158884213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158884213 — identifiers, structure, computed properties (public domain)
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