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

C37H37N5O4S — CID 170312748

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(2-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 170312748) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 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-piperidin-4-ylethoxy)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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid
• PubChem CID: 170312748
• Molecular Formula: C37H37N5O4S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.26
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(2-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCC2CCNCC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C37H37N5O4S/c1-23-26(7-5-10-31(23)46-21-17-24-14-18-38-19-15-24)27-12-13-33(40-34(27)36(44)45)42-20-16-25-6-4-8-28(29(25)22-42)35(43)41-37-39-30-9-2-3-11-32(30)47-37/h2-13,24,38H,14-22H2,1H3,(H,44,45)(H,39,41,43)
• InChIKey: FMQUNXSMCQCDJB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-piperidin-4-ylethoxy)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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid (CID 170312748) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(2-piperidin-4-ylethoxy)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-piperidin-4-ylethoxy)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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid is Cc1c(OCCC2CCNCC2)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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid?

The InChIKey is FMQUNXSMCQCDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-23-26(7-5-10-31(23)46-21-17-24-14-18-38-19-15-24)27-12-13-33(40-34(27)36(44)45)42-20-16-25-6-4-8-28(29(25)22-42)35(43)41-37-39-30-9-2-3-11-32(30)47-37/h2-13,24,38H,14-22H2,1H3,(H,44,45)(H,39,41,43).

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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(2-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 647.80 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170312748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).