tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C64H78F3N7O10S2 — CID 121396614

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
SMILESCc1ccc(C(OS(=O)(=O)CCCOc2ccc(C(=O)Nc3nc4ccccc4s3)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(CC(C)(C7)C5)C6OCCN(C)C(=O)OC(C)(C)C)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)(F)F)cc1
InChIInChI=1S/C64H78F3N7O10S2/c1-39-17-19-41(20-18-39)54(64(65,66)67)84-86(78,79)30-14-28-80-49-23-21-45(55(75)71-57-69-48-15-12-13-16-50(48)85-57)47-34-73(26-25-43(47)49)51-24-22-44(52(70-51)56(76)82-59(3,4)5)46-33-68-74(40(46)2)38-63-36-61(9)31-42(32-62(10,35-61)37-63)53(63)81-29-27-72(11)58(77)83-60(6,7)8/h12-13,15-24,33,42,53-54H,14,25-32,34-38H2,1-11H3,(H,69,71,75)
InChIKeyDIRKETRIPLUQPE-UHFFFAOYSA-N
MW1226.49 g/mol
LogP13.22
Rot. Bonds19

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 121396614) has the molecular formula C64H78F3N7O10S2 and a molecular weight of 1226.49 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
PubChem CID121396614
Molecular FormulaC64H78F3N7O10S2
Molecular Weight1226.49 g/mol
Exact Mass1225.52
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
SMILESCc1ccc(C(OS(=O)(=O)CCCOc2ccc(C(=O)Nc3nc4ccccc4s3)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(CC(C)(C7)C5)C6OCCN(C)C(=O)OC(C)(C)C)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)(F)F)cc1
InChIInChI=1S/C64H78F3N7O10S2/c1-39-17-19-41(20-18-39)54(64(65,66)67)84-86(78,79)30-14-28-80-49-23-21-45(55(75)71-57-69-48-15-12-13-16-50(48)85-57)47-34-73(26-25-43(47)49)51-24-22-44(52(70-51)56(76)82-59(3,4)5)46-33-68-74(40(46)2)38-63-36-61(9)31-42(32-62(10,35-61)37-63)53(63)81-29-27-72(11)58(77)83-60(6,7)8/h12-13,15-24,33,42,53-54H,14,25-32,34-38H2,1-11H3,(H,69,71,75)
InChIKeyDIRKETRIPLUQPE-UHFFFAOYSA-N
XLogP13.22
TPSA193.61 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.49
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 121396614) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1ccc(C(OS(=O)(=O)CCCOc2ccc(C(=O)Nc3nc4ccccc4s3)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(CC(C)(C7)C5)C6OCCN(C)C(=O)OC(C)(C)C)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The InChIKey is DIRKETRIPLUQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78F3N7O10S2/c1-39-17-19-41(20-18-39)54(64(65,66)67)84-86(78,79)30-14-28-80-49-23-21-45(55(75)71-57-69-48-15-12-13-16-50(48)85-57)47-34-73(26-25-43(47)49)51-24-22-44(52(70-51)56(76)82-59(3,4)5)46-33-68-74(40(46)2)38-63-36-61(9)31-42(32-62(10,35-61)37-63)53(63)81-29-27-72(11)58(77)83-60(6,7)8/h12-13,15-24,33,42,53-54H,14,25-32,34-38H2,1-11H3,(H,69,71,75).
What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 1226.49 g/mol, XLogP of 13.22, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5,7-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121396614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).