4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine
C158H174N14O12 — CID 159060844
Data last refreshed: (MolForge compound catalog, from PubChem)
About 4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine
4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine (PubChem CID 159060844) has the molecular formula C158H174N14O12 and a molecular weight of 2461.22 g/mol. Its IUPAC name is 4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine.
Molecular Properties
| Compound Name | 4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine |
|---|---|
| PubChem CID | 159060844 |
| Molecular Formula | C158H174N14O12 |
| Molecular Weight | 2461.22 g/mol |
| Exact Mass | 2459.34 |
| IUPAC Name | 4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyridine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2,6-dimethylpyrimidine;4-[[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine;4-[[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylpyridine |
| SMILES | Cc1cc(Cc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cc(C)n1.Cc1cc(Cc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)ccn1.Cc1cc(Cc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc(C)n1.Cc1cc(Cc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc(C)n1.Cc1cc(Cc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)ccn1.Cc1cc(Cc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc(C)n1 |
| InChI | InChI=1S/2C27H30N2O2.2C26H29N3O2.2C26H28N2O2/c2*1-19-14-23(15-20(2)28-19)16-21-5-7-22(8-6-21)18-29-11-3-4-25(29)24-9-10-26-27(17-24)31-13-12-30-26;2*1-18-14-23(28-19(2)27-18)15-20-5-7-21(8-6-20)17-29-11-3-4-24(29)22-9-10-25-26(16-22)31-13-12-30-25;2*1-19-15-22(10-11-27-19)16-20-4-6-21(7-5-20)18-28-12-2-3-24(28)23-8-9-25-26(17-23)30-14-13-29-25/h2*5-10,14-15,17,25H,3-4,11-13,16,18H2,1-2H3;2*5-10,14,16,24H,3-4,11-13,15,17H2,1-2H3;2*4-11,15,17,24H,2-3,12-14,16,18H2,1H3/t2*25-;4*24-/m101010/s1 |
| InChIKey | JYLHDJISEWDMBM-GGNPSBGJSA-N |
| XLogP | 30.56 |
| TPSA | 233.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 184 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2461.22 |
| LogP ≤ 5 | 30.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
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