ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate

C36H39N7O6S2 — CID 167520629

About ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate

ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate (PubChem CID 167520629) has the molecular formula C36H39N7O6S2 and a molecular weight of 729.89 g/mol. Its IUPAC name is ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate
• PubChem CID: 167520629
• Molecular Formula: C36H39N7O6S2
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.24
• IUPAC Name: ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate
• SMILES: CCOC(=O)CCCCCS(=O)(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(C)c1C
• InChI: InChI=1S/C36H39N7O6S2/c1-4-49-32(44)15-6-5-9-20-51(47,48)41-35(46)33-25(27-21-37-42(3)23(27)2)16-17-31(39-33)43-19-18-24-11-10-12-26(28(24)22-43)34(45)40-36-38-29-13-7-8-14-30(29)50-36/h7-8,10-14,16-17,21H,4-6,9,15,18-20,22H2,1-3H3,(H,41,46)(H,38,40,45)
• InChIKey: RIWQSSQJKGTHIW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 165.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate?

The IUPAC name of ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate (CID 167520629) is ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate.

What is the SMILES notation for ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate?

The canonical SMILES for ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate is CCOC(=O)CCCCCS(=O)(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(C)c1C.

What is the InChIKey of ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate?

The InChIKey is RIWQSSQJKGTHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O6S2/c1-4-49-32(44)15-6-5-9-20-51(47,48)41-35(46)33-25(27-21-37-42(3)23(27)2)16-17-31(39-33)43-19-18-24-11-10-12-26(28(24)22-43)34(45)40-36-38-29-13-7-8-14-30(29)50-36/h7-8,10-14,16-17,21H,4-6,9,15,18-20,22H2,1-3H3,(H,41,46)(H,38,40,45).

What are the key properties of ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate?

ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate has a molecular weight of 729.89 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate is sourced from PubChem (CID 167520629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).