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

C35H31ClN4O4S — CID 71553817

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid (PubChem CID 71553817) has the molecular formula C35H31ClN4O4S and a molecular weight of 639.18 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid
• PubChem CID: 71553817
• Molecular Formula: C35H31ClN4O4S
• Molecular Weight: 639.18 g/mol
• Exact Mass: 638.18
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(OC4CCCCC4)c3Cl)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C35H31ClN4O4S/c36-31-23(11-7-14-28(31)44-22-9-2-1-3-10-22)24-16-17-30(38-32(24)34(42)43)40-19-18-21-8-6-12-25(26(21)20-40)33(41)39-35-37-27-13-4-5-15-29(27)45-35/h4-8,11-17,22H,1-3,9-10,18-20H2,(H,42,43)(H,37,39,41)
• InChIKey: LJCPCILNFOCKSA-UHFFFAOYSA-N
• XLogP: 8.24
• 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	639.18
LogP ≤ 5	8.24
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-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid (CID 71553817) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)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-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(OC4CCCCC4)c3Cl)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-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid?

The InChIKey is LJCPCILNFOCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN4O4S/c36-31-23(11-7-14-28(31)44-22-9-2-1-3-10-22)24-16-17-30(38-32(24)34(42)43)40-19-18-21-8-6-12-25(26(21)20-40)33(41)39-35-37-27-13-4-5-15-29(27)45-35/h4-8,11-17,22H,1-3,9-10,18-20H2,(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-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid has a molecular weight of 639.18 g/mol, XLogP of 8.24, 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-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 71553817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).