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

C57H74F3N5O11S — CID 175367780

IUPAC2-[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
SMILESCc1ccc(C(F)(OS(=O)(=O)CCCOc2ccc(C(=O)O)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCCN(C)C(=O)OC(C)(C)C)(C7)C6)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)F)cc1
InChIInChI=1S/C57H74F3N5O11S/c1-36-13-15-38(16-14-36)57(60,49(58)59)76-77(70,71)26-12-24-72-44-19-17-41(47(66)67)43-28-64(22-21-39(43)44)45-20-18-40(46(62-45)48(68)74-51(3,4)5)42-27-61-65(37(42)2)35-55-30-53(9)29-54(10,31-55)33-56(32-53,34-55)73-25-23-63(11)50(69)75-52(6,7)8/h13-20,27,49H,12,21-26,28-35H2,1-11H3,(H,66,67)
InChIKeyUWUDRNWUVIQRCY-UHFFFAOYSA-N
MW1094.30 g/mol
LogP10.98
Rot. Bonds19

About 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

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 (PubChem CID 175367780) has the molecular formula C57H74F3N5O11S and a molecular weight of 1094.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175367780
Molecular FormulaC57H74F3N5O11S
Molecular Weight1094.30 g/mol
Exact Mass1093.51
IUPAC Name2-[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
SMILESCc1ccc(C(F)(OS(=O)(=O)CCCOc2ccc(C(=O)O)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCCN(C)C(=O)OC(C)(C)C)(C7)C6)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)F)cc1
InChIInChI=1S/C57H74F3N5O11S/c1-36-13-15-38(16-14-36)57(60,49(58)59)76-77(70,71)26-12-24-72-44-19-17-41(47(66)67)43-28-64(22-21-39(43)44)45-20-18-40(46(62-45)48(68)74-51(3,4)5)42-27-61-65(37(42)2)35-55-30-53(9)29-54(10,31-55)33-56(32-53,34-55)73-25-23-63(11)50(69)75-52(6,7)8/h13-20,27,49H,12,21-26,28-35H2,1-11H3,(H,66,67)
InChIKeyUWUDRNWUVIQRCY-UHFFFAOYSA-N
XLogP10.98
TPSA188.92 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.30
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(F)(OS(=O)(=O)CCCOc2ccc(C(=O)O)c3c2CCN(c2ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCCN(C)C(=O)OC(C)(C)C)(C7)C6)c4C)c(C(=O)OC(C)(C)C)n2)C3)C(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is UWUDRNWUVIQRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74F3N5O11S/c1-36-13-15-38(16-14-36)57(60,49(58)59)76-77(70,71)26-12-24-72-44-19-17-41(47(66)67)43-28-64(22-21-39(43)44)45-20-18-40(46(62-45)48(68)74-51(3,4)5)42-27-61-65(37(42)2)35-55-30-53(9)29-54(10,31-55)33-56(32-53,34-55)73-25-23-63(11)50(69)75-52(6,7)8/h13-20,27,49H,12,21-26,28-35H2,1-11H3,(H,66,67).
What are the key properties of 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?
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 has a molecular weight of 1094.30 g/mol, XLogP of 10.98, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175367780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).