[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid

C27H31F3N2O6S — CID 87941127

IUPAC[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid
SMILESCc1ccc(-c2c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C27H31F3N2O6S/c1-15(2)14-32-22(23(26(4,5)6)31-25(34)35)21(17-9-7-16(3)8-10-17)20-13-18(11-12-19(20)24(32)33)38-39(36,37)27(28,29)30/h7-13,15,23,31H,14H2,1-6H3,(H,34,35)
InChIKeyTWZUICJFCKQJCN-UHFFFAOYSA-N
MW568.61 g/mol
LogP6.22
Rot. Bonds7

About [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid

[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid (PubChem CID 87941127) has the molecular formula C27H31F3N2O6S and a molecular weight of 568.61 g/mol. Its IUPAC name is [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid
PubChem CID87941127
Molecular FormulaC27H31F3N2O6S
Molecular Weight568.61 g/mol
Exact Mass568.19
IUPAC Name[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid
SMILESCc1ccc(-c2c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C27H31F3N2O6S/c1-15(2)14-32-22(23(26(4,5)6)31-25(34)35)21(17-9-7-16(3)8-10-17)20-13-18(11-12-19(20)24(32)33)38-39(36,37)27(28,29)30/h7-13,15,23,31H,14H2,1-6H3,(H,34,35)
InChIKeyTWZUICJFCKQJCN-UHFFFAOYSA-N
XLogP6.22
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid (CID 87941127) is [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid is Cc1ccc(-c2c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1.
What is the InChIKey of [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid?
The InChIKey is TWZUICJFCKQJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O6S/c1-15(2)14-32-22(23(26(4,5)6)31-25(34)35)21(17-9-7-16(3)8-10-17)20-13-18(11-12-19(20)24(32)33)38-39(36,37)27(28,29)30/h7-13,15,23,31H,14H2,1-6H3,(H,34,35).
What are the key properties of [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid?
[2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid has a molecular weight of 568.61 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]propyl]carbamic acid is sourced from PubChem (CID 87941127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).