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

C40H40F3N7O5S2 — CID 71565475

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)NS(=O)(=O)C(F)(F)F)c4C)(C3)C1)C2
InChIInChI=1S/C40H40F3N7O5S2/c1-23-29(19-44-50(23)22-38-15-24-14-25(16-38)18-39(17-24,21-38)55-2)27-10-11-33(46-34(27)36(52)48-57(53,54)40(41,42)43)49-13-12-26-6-5-7-28(30(26)20-49)35(51)47-37-45-31-8-3-4-9-32(31)56-37/h3-11,19,24-25H,12-18,20-22H2,1-2H3,(H,48,52)(H,45,47,51)
InChIKeyVPPOGAHXQCIQDV-UHFFFAOYSA-N
MW819.93 g/mol
LogP7.24
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 71565475) 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-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID71565475
Molecular FormulaC40H40F3N7O5S2
Molecular Weight819.93 g/mol
Exact Mass819.25
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)NS(=O)(=O)C(F)(F)F)c4C)(C3)C1)C2
InChIInChI=1S/C40H40F3N7O5S2/c1-23-29(19-44-50(23)22-38-15-24-14-25(16-38)18-39(17-24,21-38)55-2)27-10-11-33(46-34(27)36(52)48-57(53,54)40(41,42)43)49-13-12-26-6-5-7-28(30(26)20-49)35(51)47-37-45-31-8-3-4-9-32(31)56-37/h3-11,19,24-25H,12-18,20-22H2,1-2H3,(H,48,52)(H,45,47,51)
InChIKeyVPPOGAHXQCIQDV-UHFFFAOYSA-N
XLogP7.24
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 ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 71565475) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)NS(=O)(=O)C(F)(F)F)c4C)(C3)C1)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is VPPOGAHXQCIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N7O5S2/c1-23-29(19-44-50(23)22-38-15-24-14-25(16-38)18-39(17-24,21-38)55-2)27-10-11-33(46-34(27)36(52)48-57(53,54)40(41,42)43)49-13-12-26-6-5-7-28(30(26)20-49)35(51)47-37-45-31-8-3-4-9-32(31)56-37/h3-11,19,24-25H,12-18,20-22H2,1-2H3,(H,48,52)(H,45,47,51).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3-methoxy-1-adamantyl)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-[(3-methoxy-1-adamantyl)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 7.24, 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-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-(trifluoromethylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 71565475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).