N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C41H44F3N7O5S2 — CID 131975600

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC12CC(C)CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)NS(=O)(=O)C(F)(F)F)c3C)(CC(C)C1)C2
InChIInChI=1S/C41H44F3N7O5S2/c1-24-16-39(17-25(2)19-40(18-24,22-39)56-4)23-51-26(3)30(20-45-51)28-12-13-34(47-35(28)37(53)49-58(54,55)41(42,43)44)50-15-14-27-8-7-9-29(31(27)21-50)36(52)48-38-46-32-10-5-6-11-33(32)57-38/h5-13,20,24-25H,14-19,21-23H2,1-4H3,(H,49,53)(H,46,48,52)
InChIKeyMJXJKHCGLWXCSM-UHFFFAOYSA-N
MW835.97 g/mol
LogP7.88
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 131975600) has the molecular formula C41H44F3N7O5S2 and a molecular weight of 835.97 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID131975600
Molecular FormulaC41H44F3N7O5S2
Molecular Weight835.97 g/mol
Exact Mass835.28
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC12CC(C)CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)NS(=O)(=O)C(F)(F)F)c3C)(CC(C)C1)C2
InChIInChI=1S/C41H44F3N7O5S2/c1-24-16-39(17-25(2)19-40(18-24,22-39)56-4)23-51-26(3)30(20-45-51)28-12-13-34(47-35(28)37(53)49-58(54,55)41(42,43)44)50-15-14-27-8-7-9-29(31(27)21-50)36(52)48-38-46-32-10-5-6-11-33(32)57-38/h5-13,20,24-25H,14-19,21-23H2,1-4H3,(H,49,53)(H,46,48,52)
InChIKeyMJXJKHCGLWXCSM-UHFFFAOYSA-N
XLogP7.88
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.97
LogP ≤ 57.88
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[3.3.1]nonanyl)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[3.3.1]nonanyl)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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 131975600) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)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[3.3.1]nonanyl)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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COC12CC(C)CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)NS(=O)(=O)C(F)(F)F)c3C)(CC(C)C1)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is MJXJKHCGLWXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N7O5S2/c1-24-16-39(17-25(2)19-40(18-24,22-39)56-4)23-51-26(3)30(20-45-51)28-12-13-34(47-35(28)37(53)49-58(54,55)41(42,43)44)50-15-14-27-8-7-9-29(31(27)21-50)36(52)48-38-46-32-10-5-6-11-33(32)57-38/h5-13,20,24-25H,14-19,21-23H2,1-4H3,(H,49,53)(H,46,48,52).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(5-methoxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 835.97 g/mol, XLogP of 7.88, 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[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 131975600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).