N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C40H40F3N7O5S2 — CID 131975603

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC1=C2C(C)CC2(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(=O)(=O)C(F)(F)F)c2C)CC(C)C1
InChIInChI=1S/C40H40F3N7O5S2/c1-22-16-31(55-4)34-23(2)18-39(34,17-22)21-50-24(3)28(19-44-50)26-12-13-33(46-35(26)37(52)48-57(53,54)40(41,42)43)49-15-14-25-8-7-9-27(29(25)20-49)36(51)47-38-45-30-10-5-6-11-32(30)56-38/h5-13,19,22-23H,14-18,20-21H2,1-4H3,(H,48,52)(H,45,47,51)
InChIKeyHUDWJQNDBFQHJI-UHFFFAOYSA-N
MW819.93 g/mol
LogP7.61
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 131975603) has the molecular formula C40H40F3N7O5S2 and a molecular weight of 819.93 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID131975603
Molecular FormulaC40H40F3N7O5S2
Molecular Weight819.93 g/mol
Exact Mass819.25
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC1=C2C(C)CC2(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(=O)(=O)C(F)(F)F)c2C)CC(C)C1
InChIInChI=1S/C40H40F3N7O5S2/c1-22-16-31(55-4)34-23(2)18-39(34,17-22)21-50-24(3)28(19-44-50)26-12-13-33(46-35(26)37(52)48-57(53,54)40(41,42)43)49-15-14-25-8-7-9-27(29(25)20-49)36(51)47-38-45-30-10-5-6-11-32(30)56-38/h5-13,19,22-23H,14-18,20-21H2,1-4H3,(H,48,52)(H,45,47,51)
InChIKeyHUDWJQNDBFQHJI-UHFFFAOYSA-N
XLogP7.61
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.93
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 131975603) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COC1=C2C(C)CC2(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(=O)(=O)C(F)(F)F)c2C)CC(C)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is HUDWJQNDBFQHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N7O5S2/c1-22-16-31(55-4)34-23(2)18-39(34,17-22)21-50-24(3)28(19-44-50)26-12-13-33(46-35(26)37(52)48-57(53,54)40(41,42)43)49-15-14-25-8-7-9-27(29(25)20-49)36(51)47-38-45-30-10-5-6-11-32(30)56-38/h5-13,19,22-23H,14-18,20-21H2,1-4H3,(H,48,52)(H,45,47,51).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 819.93 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[4.2.0]oct-5-enyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 131975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).