propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H51ClF3N3O6S — CID 135207163

About propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135207163) has the molecular formula C40H51ClF3N3O6S and a molecular weight of 794.38 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135207163
• Molecular Formula: C40H51ClF3N3O6S
• Molecular Weight: 794.38 g/mol
• Exact Mass: 793.31
• IUPAC Name: propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1cccc(Cl)c1CN1CCc2cc(-c3c(OS(=O)(=O)C(F)(F)F)nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)ccc2C1
• InChI: InChI=1S/C40H51ClF3N3O6S/c1-24(2)51-37(48)35(52-38(5,6)7)32-26(4)45-36(53-54(49,50)40(42,43)44)33(34(32)47-19-16-39(8,9)17-20-47)28-13-14-29-22-46(18-15-27(29)21-28)23-30-25(3)11-10-12-31(30)41/h10-14,21,24,35H,15-20,22-23H2,1-9H3/t35-/m0/s1
• InChIKey: AXPALQWLRXHTJF-DHUJRADRSA-N
• XLogP: 9.24
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.38
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135207163) is propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(OS(=O)(=O)C(F)(F)F)nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)ccc2C1.

What is the InChIKey of propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is AXPALQWLRXHTJF-DHUJRADRSA-N. The full InChI is InChI=1S/C40H51ClF3N3O6S/c1-24(2)51-37(48)35(52-38(5,6)7)32-26(4)45-36(53-54(49,50)40(42,43)44)33(34(32)47-19-16-39(8,9)17-20-47)28-13-14-29-22-46(18-15-27(29)21-28)23-30-25(3)11-10-12-31(30)41/h10-14,21,24,35H,15-20,22-23H2,1-9H3/t35-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 794.38 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135207163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).