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

C100H113N17O8S4 — CID 157293618

IUPAC1-[[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
SMILESCC1(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
InChIInChI=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)
InChIKeyBBBWKFMJYQVFID-UHFFFAOYSA-N
MW1809.38 g/mol
LogP17.10
Rot. Bonds23

About 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

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.

Molecular Properties

Compound Name1-[[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 CID157293618
Molecular FormulaC100H113N17O8S4
Molecular Weight1809.38 g/mol
Exact Mass1807.78
IUPAC Name1-[[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
SMILESCC1(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
InChIInChI=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)
InChIKeyBBBWKFMJYQVFID-UHFFFAOYSA-N
XLogP17.10
TPSA304.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms129
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.38
LogP ≤ 517.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157293618) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is BBBWKFMJYQVFID-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 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?
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 has a molecular weight of 1809.38 g/mol, XLogP of 17.10, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157293618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).