tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C41H48N6O6S — CID 89497858

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89497858) has the molecular formula C41H48N6O6S and a molecular weight of 752.94 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89497858
• Molecular Formula: C41H48N6O6S
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.34
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC1(OCC(O)CO)CCCCC1
• InChI: InChI=1S/C41H48N6O6S/c1-26-31(21-42-47(26)25-41(18-8-5-9-19-41)52-24-28(49)23-48)29-15-16-35(44-36(29)38(51)53-40(2,3)4)46-20-17-27-11-10-12-30(32(27)22-46)37(50)45-39-43-33-13-6-7-14-34(33)54-39/h6-7,10-16,21,28,48-49H,5,8-9,17-20,22-25H2,1-4H3,(H,43,45,50)
• InChIKey: FBIQXEIPFBSNFD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 151.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 89497858) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]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-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC1(OCC(O)CO)CCCCC1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is FBIQXEIPFBSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O6S/c1-26-31(21-42-47(26)25-41(18-8-5-9-19-41)52-24-28(49)23-48)29-15-16-35(44-36(29)38(51)53-40(2,3)4)46-20-17-27-11-10-12-30(32(27)22-46)37(50)45-39-43-33-13-6-7-14-34(33)54-39/h6-7,10-16,21,28,48-49H,5,8-9,17-20,22-25H2,1-4H3,(H,43,45,50).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 752.94 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-[1-[[1-(2,3-dihydroxypropoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).