6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid

C38H39N7O3S — CID 89498266

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid (PubChem CID 89498266) has the molecular formula C38H39N7O3S and a molecular weight of 673.84 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498266
• Molecular Formula: C38H39N7O3S
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.28
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc(C#N)n1CC1(N(C)C)CCCCC1
• InChI: InChI=1S/C38H39N7O3S/c1-24-29(20-26(21-39)45(24)23-38(43(2)3)17-7-4-8-18-38)27-14-15-33(41-34(27)36(47)48)44-19-16-25-10-9-11-28(30(25)22-44)35(46)42-37-40-31-12-5-6-13-32(31)49-37/h5-6,9-15,20H,4,7-8,16-19,22-23H2,1-3H3,(H,47,48)(H,40,42,46)
• InChIKey: GTQOBRXIUSEPME-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid (CID 89498266) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]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-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc(C#N)n1CC1(N(C)C)CCCCC1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid?

The InChIKey is GTQOBRXIUSEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O3S/c1-24-29(20-26(21-39)45(24)23-38(43(2)3)17-7-4-8-18-38)27-14-15-33(41-34(27)36(47)48)44-19-16-25-10-9-11-28(30(25)22-44)35(46)42-37-40-31-12-5-6-13-32(31)49-37/h5-6,9-15,20H,4,7-8,16-19,22-23H2,1-3H3,(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-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 673.84 g/mol, XLogP of 7.12, 8 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-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).