C100H113N17O8S4 — CID 157293618
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-[(1-benzylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;3-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile;1-[[2-methyl-1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 157293618) has the molecular formula C100H113N17O8S4 and a molecular weight of 1809.38 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-[(1-benzylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;3-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile;1-[[2-methyl-1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
| Compound Name | 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-[(1-benzylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;3-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile;1-[[2-methyl-1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole |
|---|---|
| PubChem CID | 157293618 |
| Molecular Formula | C100H113N17O8S4 |
| Molecular Weight | 1809.38 g/mol |
| Exact Mass | 1807.78 |
| IUPAC Name | 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;1-[(1-benzylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline;3-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile;1-[[2-methyl-1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole |
| SMILES | CC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CCN1S(=O)(=O)CCc1ccccc1.O=S(=O)(Cc1ccccc1)N1CCC(CN2CCCc3cc(-c4cn[nH]c4)ccc32)CC1.O=S(=O)(c1ccccc1)N1CCC(CN2CCCc3cc(-c4cn[nH]c4)ccc32)CC1 |
| InChI | InChI=1S/C26H30N4O2S.C25H25N5O2S.C25H30N4O2S.C24H28N4O2S/c1-20-15-22(9-13-30(20)33(31,32)14-11-21-5-3-2-4-6-21)19-29-12-10-24-16-23(7-8-26(24)29)25-17-27-28-18-25;1-25(2)12-19(17-30(25)33(31,32)23-5-3-4-18(10-23)13-26)16-29-9-8-21-11-20(6-7-24(21)29)22-14-27-28-15-22;30-32(31,19-21-5-2-1-3-6-21)29-13-10-20(11-14-29)18-28-12-4-7-23-15-22(8-9-25(23)28)24-16-26-27-17-24;29-31(30,23-6-2-1-3-7-23)28-13-10-19(11-14-28)18-27-12-4-5-21-15-20(8-9-24(21)27)22-16-25-26-17-22/h2-8,10,12,16-18,20,22H,9,11,13-15,19H2,1H3,(H,27,28);3-11,14-15,19H,12,16-17H2,1-2H3,(H,27,28);1-3,5-6,8-9,15-17,20H,4,7,10-14,18-19H2,(H,26,27);1-3,6-9,15-17,19H,4-5,10-14,18H2,(H,25,26) |
| InChIKey | BBBWKFMJYQVFID-UHFFFAOYSA-N |
| XLogP | 17.10 |
| TPSA | 304.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 129 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1809.38 |
| LogP ≤ 5 | 17.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |