6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C43H50N8O4S — CID 121376469

IUPAC6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(N)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C43H50N8O4S/c1-26-30(17-46-51(26)25-42-20-40(2)19-41(3,21-42)23-43(22-40,24-42)55-16-14-45-4)28-10-12-35(48-36(28)38(53)54)50-15-13-27-31(18-50)29(9-11-32(27)44)37(52)49-39-47-33-7-5-6-8-34(33)56-39/h5-12,17,45H,13-16,18-25,44H2,1-4H3,(H,53,54)(H,47,49,52)
InChIKeyIFBWKKLIUJHEKV-UHFFFAOYSA-N
MW774.99 g/mol
LogP7.31
Rot. Bonds11

About 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121376469) has the molecular formula C43H50N8O4S and a molecular weight of 774.99 g/mol. Its IUPAC name is 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID121376469
Molecular FormulaC43H50N8O4S
Molecular Weight774.99 g/mol
Exact Mass774.37
IUPAC Name6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(N)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C43H50N8O4S/c1-26-30(17-46-51(26)25-42-20-40(2)19-41(3,21-42)23-43(22-40,24-42)55-16-14-45-4)28-10-12-35(48-36(28)38(53)54)50-15-13-27-31(18-50)29(9-11-32(27)44)37(52)49-39-47-33-7-5-6-8-34(33)56-39/h5-12,17,45H,13-16,18-25,44H2,1-4H3,(H,53,54)(H,47,49,52)
InChIKeyIFBWKKLIUJHEKV-UHFFFAOYSA-N
XLogP7.31
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.99
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121376469) is 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(N)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2.
What is the InChIKey of 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is IFBWKKLIUJHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N8O4S/c1-26-30(17-46-51(26)25-42-20-40(2)19-41(3,21-42)23-43(22-40,24-42)55-16-14-45-4)28-10-12-35(48-36(28)38(53)54)50-15-13-27-31(18-50)29(9-11-32(27)44)37(52)49-39-47-33-7-5-6-8-34(33)56-39/h5-12,17,45H,13-16,18-25,44H2,1-4H3,(H,53,54)(H,47,49,52).
What are the key properties of 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 774.99 g/mol, XLogP of 7.31, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).