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

C39H39N5O5S — CID 170312867

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid (PubChem CID 170312867) has the molecular formula C39H39N5O5S and a molecular weight of 689.84 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 170312867
• Molecular Formula: C39H39N5O5S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.27
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCC2CCN(CC=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C39H39N5O5S/c1-25-28(7-5-10-33(25)49-23-17-26-14-18-43(19-15-26)21-22-45)29-12-13-35(41-36(29)38(47)48)44-20-16-27-6-4-8-30(31(27)24-44)37(46)42-39-40-32-9-2-3-11-34(32)50-39/h2-13,22,26H,14-21,23-24H2,1H3,(H,47,48)(H,40,42,46)
• InChIKey: MHDIQQMFEIVCGW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid (CID 170312867) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]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-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid is Cc1c(OCCC2CCN(CC=O)CC2)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-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid?

The InChIKey is MHDIQQMFEIVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O5S/c1-25-28(7-5-10-33(25)49-23-17-26-14-18-43(19-15-26)21-22-45)29-12-13-35(41-36(29)38(47)48)44-20-16-27-6-4-8-30(31(27)24-44)37(46)42-39-40-32-9-2-3-11-34(32)50-39/h2-13,22,26H,14-21,23-24H2,1H3,(H,47,48)(H,40,42,46).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid has a molecular weight of 689.84 g/mol, XLogP of 6.86, 11 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-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170312867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).