tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C40H39F3N4O4S — CID 89498057

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 89498057) has the molecular formula C40H39F3N4O4S and a molecular weight of 728.84 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 89498057
• Molecular Formula: C40H39F3N4O4S
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.26
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OC2CCCCC2)c1C(F)(F)F
• InChI: InChI=1S/C40H39F3N4O4S/c1-39(2,3)51-37(49)35-27(26-14-10-17-31(34(26)40(41,42)43)50-25-12-5-4-6-13-25)19-20-33(45-35)47-22-21-24-11-9-15-28(29(24)23-47)36(48)46-38-44-30-16-7-8-18-32(30)52-38/h7-11,14-20,25H,4-6,12-13,21-23H2,1-3H3,(H,44,46,48)
• InChIKey: HQWUMDPHSAFACZ-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 89498057) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OC2CCCCC2)c1C(F)(F)F.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is HQWUMDPHSAFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4O4S/c1-39(2,3)51-37(49)35-27(26-14-10-17-31(34(26)40(41,42)43)50-25-12-5-4-6-13-25)19-20-33(45-35)47-22-21-24-11-9-15-28(29(24)23-47)36(48)46-38-44-30-16-7-8-18-32(30)52-38/h7-11,14-20,25H,4-6,12-13,21-23H2,1-3H3,(H,44,46,48).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 728.84 g/mol, XLogP of 9.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-cyclohexyloxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 89498057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).