6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride

C40H42ClN5O5S — CID 170313070

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 170313070) has the molecular formula C40H42ClN5O5S and a molecular weight of 740.33 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
• PubChem CID: 170313070
• Molecular Formula: C40H42ClN5O5S
• Molecular Weight: 740.33 g/mol
• Exact Mass: 739.26
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
• SMILES: Cc1c(OCCCC2CCN(CC=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cl
• InChI: InChI=1S/C40H41N5O5S.ClH/c1-26-29(9-5-12-34(26)50-24-6-7-27-16-19-44(20-17-27)22-23-46)30-14-15-36(42-37(30)39(48)49)45-21-18-28-8-4-10-31(32(28)25-45)38(47)43-40-41-33-11-2-3-13-35(33)51-40;/h2-5,8-15,23,27H,6-7,16-22,24-25H2,1H3,(H,48,49)(H,41,43,47);1H
• InChIKey: GDAYZASZASMRGJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.33
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride (CID 170313070) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride is Cc1c(OCCCC2CCN(CC=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cl.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?

The InChIKey is GDAYZASZASMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O5S.ClH/c1-26-29(9-5-12-34(26)50-24-6-7-27-16-19-44(20-17-27)22-23-46)30-14-15-36(42-37(30)39(48)49)45-21-18-28-8-4-10-31(32(28)25-45)38(47)43-40-41-33-11-2-3-13-35(33)51-40;/h2-5,8-15,23,27H,6-7,16-22,24-25H2,1H3,(H,48,49)(H,41,43,47);1H.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 740.33 g/mol, XLogP of 7.67, 12 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)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 170313070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).