5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol

C33H36FNOS — CID 136627684

IUPAC5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol
SMILESCC1CCC(c2ccc(Cc3cc4c(Cc5ccccc5SC(C)(C)F)c(O)ccc4cn3)cc2)CC1
InChIInChI=1S/C33H36FNOS/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)18-28-20-29-27(21-35-28)16-17-31(36)30(29)19-26-6-4-5-7-32(26)37-33(2,3)34/h4-7,10-11,14-17,20-22,24,36H,8-9,12-13,18-19H2,1-3H3
InChIKeySGDUFROVTDTYQY-UHFFFAOYSA-N
MW513.72 g/mol
LogP9.21
Rot. Bonds7

About 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol

5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol (PubChem CID 136627684) has the molecular formula C33H36FNOS and a molecular weight of 513.72 g/mol. Its IUPAC name is 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol.

Molecular Properties

Compound Name5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol
PubChem CID136627684
Molecular FormulaC33H36FNOS
Molecular Weight513.72 g/mol
Exact Mass513.25
IUPAC Name5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol
SMILESCC1CCC(c2ccc(Cc3cc4c(Cc5ccccc5SC(C)(C)F)c(O)ccc4cn3)cc2)CC1
InChIInChI=1S/C33H36FNOS/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)18-28-20-29-27(21-35-28)16-17-31(36)30(29)19-26-6-4-5-7-32(26)37-33(2,3)34/h4-7,10-11,14-17,20-22,24,36H,8-9,12-13,18-19H2,1-3H3
InChIKeySGDUFROVTDTYQY-UHFFFAOYSA-N
XLogP9.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol with MolForge

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Related Compounds

1-(4-Fluorophenyl)sulfinyl-3-pyridin-3-ylnaphthalen-2-ol
CID 118720470
1-(3-Fluorophenyl)sulfinyl-3-pyridin-3-ylnaphthalen-2-ol
CID 118720471
1-Phenylsulfanyl-3-pyridin-3-ylnaphthalen-2-ol
CID 102502134
4-(7-Benzylisoquinolin-1-yl)phenol
CID 172458436
6-[9-[3-Hydroxy-4-(2-hydroxy-3-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]phenanthren-2-yl]-1-[2-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-1-yl]-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-2-ol
CID 129180790
1-[2-Hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-1-yl]-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-2-ol
CID 137223589
1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-2-ol
CID 139435729
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 158938213
1-(2-Hydroxy-3-phenanthren-9-ylnaphthalen-1-yl)-3-phenanthren-9-ylnaphthalen-2-ol;1-(2-hydroxy-3-thiophen-2-ylnaphthalen-1-yl)-3-thiophen-2-ylnaphthalen-2-ol;1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol
CID 159263281
8-(4-Fluoro-6-propan-2-ylisoquinolin-3-yl)naphthalen-1-ol
CID 164748204
2-(8-Fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-1-ol
CID 164748972
3-(8-Fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol
CID 164748974

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol?
The IUPAC name of 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol (CID 136627684) is 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol.
What is the SMILES notation for 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol?
The canonical SMILES for 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol is CC1CCC(c2ccc(Cc3cc4c(Cc5ccccc5SC(C)(C)F)c(O)ccc4cn3)cc2)CC1.
What is the InChIKey of 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol?
The InChIKey is SGDUFROVTDTYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNOS/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)18-28-20-29-27(21-35-28)16-17-31(36)30(29)19-26-6-4-5-7-32(26)37-33(2,3)34/h4-7,10-11,14-17,20-22,24,36H,8-9,12-13,18-19H2,1-3H3.
What are the key properties of 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol?
5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol has a molecular weight of 513.72 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol is sourced from PubChem (CID 136627684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).