methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C58H76F3N5O11S — CID 121396581

IUPACmethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OCCCS(=O)(=O)OC(c2ccc(C)cc2)C(F)(F)F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C58H76F3N5O11S/c1-37-14-16-39(17-15-37)48(58(59,60)61)77-78(70,71)27-13-25-73-45-20-18-42(49(67)72-12)44-29-65(23-22-40(44)45)46-21-19-41(47(63-46)50(68)75-52(3,4)5)43-28-62-66(38(43)2)36-56-31-54(9)30-55(10,32-56)34-57(33-54,35-56)74-26-24-64(11)51(69)76-53(6,7)8/h14-21,28,48H,13,22-27,29-36H2,1-12H3
InChIKeyBDIUPNNHCFZFJH-UHFFFAOYSA-N
MW1108.33 g/mol
LogP11.29
Rot. Bonds18

About methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121396581) has the molecular formula C58H76F3N5O11S and a molecular weight of 1108.33 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121396581
Molecular FormulaC58H76F3N5O11S
Molecular Weight1108.33 g/mol
Exact Mass1107.52
IUPAC Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OCCCS(=O)(=O)OC(c2ccc(C)cc2)C(F)(F)F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C58H76F3N5O11S/c1-37-14-16-39(17-15-37)48(58(59,60)61)77-78(70,71)27-13-25-73-45-20-18-42(49(67)72-12)44-29-65(23-22-40(44)45)46-21-19-41(47(63-46)50(68)75-52(3,4)5)43-28-62-66(38(43)2)36-56-31-54(9)30-55(10,32-56)34-57(33-54,35-56)74-26-24-64(11)51(69)76-53(6,7)8/h14-21,28,48H,13,22-27,29-36H2,1-12H3
InChIKeyBDIUPNNHCFZFJH-UHFFFAOYSA-N
XLogP11.29
TPSA177.92 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.33
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[1,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 175367780
methyl 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 121376277
5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 153491170
2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 121376440
methyl 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 121376445
methyl 2-[5-[1-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 140823778
2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 121376444
tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
CID 140721819
3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-methoxycarbonyl-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 140823810
methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 154613215
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethylamino]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 140823788
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[4-[tert-butyl(diphenyl)silyl]-1-hydroxy-2,2-dimethylbutoxy]sulfonylethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 140823805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121396581) is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(OCCCS(=O)(=O)OC(c2ccc(C)cc2)C(F)(F)F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is BDIUPNNHCFZFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76F3N5O11S/c1-37-14-16-39(17-15-37)48(58(59,60)61)77-78(70,71)27-13-25-73-45-20-18-42(49(67)72-12)44-29-65(23-22-40(44)45)46-21-19-41(47(63-46)50(68)75-52(3,4)5)43-28-62-66(38(43)2)36-56-31-54(9)30-55(10,32-56)34-57(33-54,35-56)74-26-24-64(11)51(69)76-53(6,7)8/h14-21,28,48H,13,22-27,29-36H2,1-12H3.
What are the key properties of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 1108.33 g/mol, XLogP of 11.29, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropoxy]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).