6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid

C29H28N4O3S — CID 59447600

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid (PubChem CID 59447600) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid
• PubChem CID: 59447600
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(C3CCCCC3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C29H28N4O3S/c34-27(32-29-30-23-11-4-5-12-24(23)37-29)21-10-6-9-19-15-16-33(17-22(19)21)25-14-13-20(26(31-25)28(35)36)18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8,15-17H2,(H,35,36)(H,30,32,34)
• InChIKey: MNHMHEQQGDQBTC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid (CID 59447600) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(C3CCCCC3)c(C(=O)O)n1)CC2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid?

The InChIKey is MNHMHEQQGDQBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c34-27(32-29-30-23-11-4-5-12-24(23)37-29)21-10-6-9-19-15-16-33(17-22(19)21)25-14-13-20(26(31-25)28(35)36)18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8,15-17H2,(H,35,36)(H,30,32,34).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid has a molecular weight of 512.64 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-cyclohexylpyridine-2-carboxylic acid is sourced from PubChem (CID 59447600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).