tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C38H36N6O4S — CID 89498309

About tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 89498309) has the molecular formula C38H36N6O4S and a molecular weight of 672.81 g/mol. Its IUPAC name is tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 89498309
• Molecular Formula: C38H36N6O4S
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.25
• IUPAC Name: tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: COc1ccc2nc(NC(=O)c3cccc4c3CN(c3ccc(-c5cnn(Cc6ccccc6)c5)c(C(=O)OC(C)(C)C)n3)CC4)sc2c1
• InChI: InChI=1S/C38H36N6O4S/c1-38(2,3)48-36(46)34-28(26-20-39-44(22-26)21-24-9-6-5-7-10-24)14-16-33(41-34)43-18-17-25-11-8-12-29(30(25)23-43)35(45)42-37-40-31-15-13-27(47-4)19-32(31)49-37/h5-16,19-20,22H,17-18,21,23H2,1-4H3,(H,40,42,45)
• InChIKey: WHBVLWLALDRXOT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498309) is tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

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

The canonical SMILES for tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is COc1ccc2nc(NC(=O)c3cccc4c3CN(c3ccc(-c5cnn(Cc6ccccc6)c5)c(C(=O)OC(C)(C)C)n3)CC4)sc2c1.

What is the InChIKey of tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is WHBVLWLALDRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4S/c1-38(2,3)48-36(46)34-28(26-20-39-44(22-26)21-24-9-6-5-7-10-24)14-16-33(41-34)43-18-17-25-11-8-12-29(30(25)23-43)35(45)42-37-40-31-15-13-27(47-4)19-32(31)49-37/h5-16,19-20,22H,17-18,21,23H2,1-4H3,(H,40,42,45).

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

tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 672.81 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).