3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C36H48F6N2O8S3 — CID 123888293

IUPAC3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCOc1ccc(C(=O)C(C(C)(C)CC2CCCC3CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC32)S2(C)CCN(C(C)=O)CC2)c2ccccc12
InChIInChI=1S/C36H48F6N2O8S3/c1-23(45)43-17-19-53(5,20-18-43)32(31(46)29-13-14-30(52-4)28-12-7-6-11-27(28)29)33(2,3)21-24-9-8-10-25-22-44(16-15-26(24)25)54(47,48)35(39,40)34(37,38)36(41,42)55(49,50)51/h6-7,11-14,24-26,32H,8-10,15-22H2,1-5H3,(H,49,50,51)
InChIKeyQKTYXHVZPXFATM-UHFFFAOYSA-N
MW846.97 g/mol
LogP6.89
Rot. Bonds12

About 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123888293) has the molecular formula C36H48F6N2O8S3 and a molecular weight of 846.97 g/mol. Its IUPAC name is 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123888293
Molecular FormulaC36H48F6N2O8S3
Molecular Weight846.97 g/mol
Exact Mass846.25
IUPAC Name3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCOc1ccc(C(=O)C(C(C)(C)CC2CCCC3CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC32)S2(C)CCN(C(C)=O)CC2)c2ccccc12
InChIInChI=1S/C36H48F6N2O8S3/c1-23(45)43-17-19-53(5,20-18-43)32(31(46)29-13-14-30(52-4)28-12-7-6-11-27(28)29)33(2,3)21-24-9-8-10-25-22-44(16-15-26(24)25)54(47,48)35(39,40)34(37,38)36(41,42)55(49,50)51/h6-7,11-14,24-26,32H,8-10,15-22H2,1-5H3,(H,49,50,51)
InChIKeyQKTYXHVZPXFATM-UHFFFAOYSA-N
XLogP6.89
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid with MolForge

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Related Compounds

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
CID 159878789
1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 160855843
2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 161401887
1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 148393160
1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162572755

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123888293) is 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is COc1ccc(C(=O)C(C(C)(C)CC2CCCC3CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC32)S2(C)CCN(C(C)=O)CC2)c2ccccc12.
What is the InChIKey of 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is QKTYXHVZPXFATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F6N2O8S3/c1-23(45)43-17-19-53(5,20-18-43)32(31(46)29-13-14-30(52-4)28-12-7-6-11-27(28)29)33(2,3)21-24-9-8-10-25-22-44(16-15-26(24)25)54(47,48)35(39,40)34(37,38)36(41,42)55(49,50)51/h6-7,11-14,24-26,32H,8-10,15-22H2,1-5H3,(H,49,50,51).
What are the key properties of 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 846.97 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(4-acetyl-1-methyl-1,4-thiazinan-1-yl)-4-(4-methoxynaphthalen-1-yl)-2,2-dimethyl-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123888293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).