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

C40H42N6O5S — CID 89498328

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid (PubChem CID 89498328) has the molecular formula C40H42N6O5S and a molecular weight of 718.88 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-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498328
• Molecular Formula: C40H42N6O5S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.29
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid
• SMILES: COCCOC1(Cn2c(C#N)cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCCC1
• InChI: InChI=1S/C40H42N6O5S/c1-26-31(22-28(23-41)46(26)25-40(51-21-20-50-2)17-7-3-4-8-18-40)29-14-15-35(43-36(29)38(48)49)45-19-16-27-10-9-11-30(32(27)24-45)37(47)44-39-42-33-12-5-6-13-34(33)52-39/h5-6,9-15,22H,3-4,7-8,16-21,24-25H2,1-2H3,(H,48,49)(H,42,44,47)
• InChIKey: ZSPPFPZZYXTXSZ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 142.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-cyano-1-[[1-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid (CID 89498328) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid is COCCOC1(Cn2c(C#N)cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCCC1.

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

The InChIKey is ZSPPFPZZYXTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O5S/c1-26-31(22-28(23-41)46(26)25-40(51-21-20-50-2)17-7-3-4-8-18-40)29-14-15-35(43-36(29)38(48)49)45-19-16-27-10-9-11-30(32(27)24-45)37(47)44-39-42-33-12-5-6-13-34(33)52-39/h5-6,9-15,22H,3-4,7-8,16-21,24-25H2,1-2H3,(H,48,49)(H,42,44,47).

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-(2-methoxyethoxy)cycloheptyl]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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 718.88 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-methoxyethoxy)cycloheptyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).