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

C47H56N8O5S — CID 121376448

IUPAC6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N8CCC(N)C8)cc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C47H56N8O5S/c1-29-35(19-49-55(29)28-46-23-44(2)22-45(3,24-46)26-47(25-44,27-46)60-16-15-59-4)33-9-10-39(51-40(33)42(57)58)54-13-11-30-17-32(53-14-12-31(48)20-53)18-34(36(30)21-54)41(56)52-43-50-37-7-5-6-8-38(37)61-43/h5-10,17-19,31H,11-16,20-28,48H2,1-4H3,(H,57,58)(H,50,52,56)
InChIKeyBZTAVZIEBWJDLJ-UHFFFAOYSA-N
MW845.08 g/mol
LogP7.70
Rot. Bonds12

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

6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121376448) has the molecular formula C47H56N8O5S and a molecular weight of 845.08 g/mol. Its IUPAC name is 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID121376448
Molecular FormulaC47H56N8O5S
Molecular Weight845.08 g/mol
Exact Mass844.41
IUPAC Name6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N8CCC(N)C8)cc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C47H56N8O5S/c1-29-35(19-49-55(29)28-46-23-44(2)22-45(3,24-46)26-47(25-44,27-46)60-16-15-59-4)33-9-10-39(51-40(33)42(57)58)54-13-11-30-17-32(53-14-12-31(48)20-53)18-34(36(30)21-54)41(56)52-43-50-37-7-5-6-8-38(37)61-43/h5-10,17-19,31H,11-16,20-28,48H2,1-4H3,(H,57,58)(H,50,52,56)
InChIKeyBZTAVZIEBWJDLJ-UHFFFAOYSA-N
XLogP7.70
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121376448) is 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N8CCC(N)C8)cc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2.
What is the InChIKey of 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is BZTAVZIEBWJDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8O5S/c1-29-35(19-49-55(29)28-46-23-44(2)22-45(3,24-46)26-47(25-44,27-46)60-16-15-59-4)33-9-10-39(51-40(33)42(57)58)54-13-11-30-17-32(53-14-12-31(48)20-53)18-34(36(30)21-54)41(56)52-43-50-37-7-5-6-8-38(37)61-43/h5-10,17-19,31H,11-16,20-28,48H2,1-4H3,(H,57,58)(H,50,52,56).
What are the key properties of 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 845.08 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).