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

C42H45N7O4S — CID 121376465

IUPAC6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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(-c6ccc7[nH]cc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C42H45N7O4S/c1-25-29(17-45-49(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)53-14-13-43-4)27-10-12-31(46-35(27)37(51)52)26-9-11-32-28(15-26)30(16-44-32)36(50)48-38-47-33-7-5-6-8-34(33)54-38/h5-12,15-17,43-44H,13-14,18-24H2,1-4H3,(H,51,52)(H,47,48,50)
InChIKeyIVQLQJWYKJZFAT-UHFFFAOYSA-N
MW743.93 g/mol
LogP8.32
Rot. Bonds11

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

6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121376465) has the molecular formula C42H45N7O4S and a molecular weight of 743.93 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID121376465
Molecular FormulaC42H45N7O4S
Molecular Weight743.93 g/mol
Exact Mass743.33
IUPAC Name6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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(-c6ccc7[nH]cc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C42H45N7O4S/c1-25-29(17-45-49(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)53-14-13-43-4)27-10-12-31(46-35(27)37(51)52)26-9-11-32-28(15-26)30(16-44-32)36(50)48-38-47-33-7-5-6-8-34(33)54-38/h5-12,15-17,43-44H,13-14,18-24H2,1-4H3,(H,51,52)(H,47,48,50)
InChIKeyIVQLQJWYKJZFAT-UHFFFAOYSA-N
XLogP8.32
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121376465) is 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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(-c6ccc7[nH]cc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is IVQLQJWYKJZFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O4S/c1-25-29(17-45-49(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)53-14-13-43-4)27-10-12-31(46-35(27)37(51)52)26-9-11-32-28(15-26)30(16-44-32)36(50)48-38-47-33-7-5-6-8-34(33)54-38/h5-12,15-17,43-44H,13-14,18-24H2,1-4H3,(H,51,52)(H,47,48,50).
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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 743.93 g/mol, XLogP of 8.32, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-5-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 121376465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).