1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol

C31H40N4O5S2 — CID 156728893

IUPAC1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol
SMILESCS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCC(O)CC5)CC4)CC3)c2c1
InChIInChI=1S/C31H40N4O5S2/c1-41(38)26-4-7-29-28(20-26)31(30(21-32-29)42(39,40)27-5-2-24(36)3-6-27)35-16-10-23(11-17-35)33-14-8-22(9-15-33)34-18-12-25(37)13-19-34/h2-7,20-23,25,36-37H,8-19H2,1H3
InChIKeyLCOHXQCMOGVMBW-UHFFFAOYSA-N
MW612.82 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol

1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol (PubChem CID 156728893) has the molecular formula C31H40N4O5S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol
PubChem CID156728893
Molecular FormulaC31H40N4O5S2
Molecular Weight612.82 g/mol
Exact Mass612.24
IUPAC Name1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol
SMILESCS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCC(O)CC5)CC4)CC3)c2c1
InChIInChI=1S/C31H40N4O5S2/c1-41(38)26-4-7-29-28(20-26)31(30(21-32-29)42(39,40)27-5-2-24(36)3-6-27)35-16-10-23(11-17-35)33-14-8-22(9-15-33)34-18-12-25(37)13-19-34/h2-7,20-23,25,36-37H,8-19H2,1H3
InChIKeyLCOHXQCMOGVMBW-UHFFFAOYSA-N
XLogP3.40
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol with MolForge

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Related Compounds

4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol
CID 156728943
hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium
CID 156728129
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683797
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
CID 156683806
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683804
(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol
CID 156683760
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol
CID 156728026
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
CID 156728913
4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline
CID 156728900
6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
CID 156683762
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine
CID 158372333

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol (CID 156728893) is 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol is CS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCC(O)CC5)CC4)CC3)c2c1.
What is the InChIKey of 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol?
The InChIKey is LCOHXQCMOGVMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S2/c1-41(38)26-4-7-29-28(20-26)31(30(21-32-29)42(39,40)27-5-2-24(36)3-6-27)35-16-10-23(11-17-35)33-14-8-22(9-15-33)34-18-12-25(37)13-19-34/h2-7,20-23,25,36-37H,8-19H2,1H3.
What are the key properties of 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol?
1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol has a molecular weight of 612.82 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 156728893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).