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

C36H34N4O4S — CID 71553816

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid (PubChem CID 71553816) has the molecular formula C36H34N4O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid
• PubChem CID: 71553816
• Molecular Formula: C36H34N4O4S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.23
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCCCC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C36H34N4O4S/c1-22-25(12-8-15-30(22)44-24-10-3-2-4-11-24)26-17-18-32(38-33(26)35(42)43)40-20-19-23-9-7-13-27(28(23)21-40)34(41)39-36-37-29-14-5-6-16-31(29)45-36/h5-9,12-18,24H,2-4,10-11,19-21H2,1H3,(H,42,43)(H,37,39,41)
• InChIKey: TYGAXWIAOOLCIA-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid (CID 71553816) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid is Cc1c(OC2CCCCC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

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

The InChIKey is TYGAXWIAOOLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4S/c1-22-25(12-8-15-30(22)44-24-10-3-2-4-11-24)26-17-18-32(38-33(26)35(42)43)40-20-19-23-9-7-13-27(28(23)21-40)34(41)39-36-37-29-14-5-6-16-31(29)45-36/h5-9,12-18,24H,2-4,10-11,19-21H2,1H3,(H,42,43)(H,37,39,41).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid has a molecular weight of 618.76 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-cyclohexyloxy-2-methylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 71553816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).