3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid

C42H43N7O4S — CID 121376193

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

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid (PubChem CID 121376193) has the molecular formula C42H43N7O4S and a molecular weight of 741.92 g/mol. Its IUPAC name is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376193
• Molecular Formula: C42H43N7O4S
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.31
• IUPAC Name: 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
• InChI: InChI=1S/C42H43N7O4S/c1-25-30(17-45-49(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)53-15-13-43)27-9-11-31(46-35(27)37(51)52)26-8-10-32-29(16-26)28(12-14-44-32)36(50)48-38-47-33-6-4-5-7-34(33)54-38/h4-12,14,16-17H,13,15,18-24,43H2,1-3H3,(H,51,52)(H,47,48,50)
• InChIKey: CKNJWHKPKANPSG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 158.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid (CID 121376193) is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2.

What is the InChIKey of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid?

The InChIKey is CKNJWHKPKANPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O4S/c1-25-30(17-45-49(25)24-41-19-39(2)18-40(3,20-41)22-42(21-39,23-41)53-15-13-43)27-9-11-31(46-35(27)37(51)52)26-8-10-32-29(16-26)28(12-14-44-32)36(50)48-38-47-33-6-4-5-7-34(33)54-38/h4-12,14,16-17H,13,15,18-24,43H2,1-3H3,(H,51,52)(H,47,48,50).

What are the key properties of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid?

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 741.92 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).