6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C42H44N6O4S — CID 163716755

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 163716755) has the molecular formula C42H44N6O4S and a molecular weight of 728.92 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 163716755
• Molecular Formula: C42H44N6O4S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.31
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COC12CC3(C)CC4(CC4C(Cn4ncc(-c5ccc(N6CCc7c(C)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C42H44N6O4S/c1-24-9-10-28(36(49)46-38-44-31-7-5-6-8-32(31)53-38)30-17-47(14-13-26(24)30)34-12-11-27(35(45-34)37(50)51)29-16-43-48(25(29)2)23-41-19-39(3)18-40(15-33(40)41)21-42(20-39,22-41)52-4/h5-12,16,33H,13-15,17-23H2,1-4H3,(H,50,51)(H,44,46,49)
• InChIKey: KOAORWBVZYONBM-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 163716755) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COC12CC3(C)CC4(CC4C(Cn4ncc(-c5ccc(N6CCc7c(C)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is KOAORWBVZYONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O4S/c1-24-9-10-28(36(49)46-38-44-31-7-5-6-8-32(31)53-38)30-17-47(14-13-26(24)30)34-12-11-27(35(45-34)37(50)51)29-16-43-48(25(29)2)23-41-19-39(3)18-40(15-33(40)41)21-42(20-39,22-41)52-4/h5-12,16,33H,13-15,17-23H2,1-4H3,(H,50,51)(H,44,46,49).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 728.92 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-methoxy-8-methyl-4-tetracyclo[4.3.1.14,8.01,3]undecanyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 163716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).