tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C37H33ClN6O3S — CID 89498119

About tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-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-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 89498119) has the molecular formula C37H33ClN6O3S and a molecular weight of 677.23 g/mol. Its IUPAC name is tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-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-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 89498119
• Molecular Formula: C37H33ClN6O3S
• Molecular Weight: 677.23 g/mol
• Exact Mass: 676.20
• IUPAC Name: tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5cccc(Cl)c5s4)c3C2)ccc1-c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C37H33ClN6O3S/c1-37(2,3)47-35(46)32-26(25-19-39-44(21-25)20-23-9-5-4-6-10-23)15-16-31(41-32)43-18-17-24-11-7-12-27(28(24)22-43)34(45)42-36-40-30-14-8-13-29(38)33(30)48-36/h4-16,19,21H,17-18,20,22H2,1-3H3,(H,40,42,45)
• InChIKey: LXKCVGCWGZRJCB-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.23
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-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-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498119) is tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-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-[(7-chloro-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-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5cccc(Cl)c5s4)c3C2)ccc1-c1cnn(Cc2ccccc2)c1.

What is the InChIKey of tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is LXKCVGCWGZRJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN6O3S/c1-37(2,3)47-35(46)32-26(25-19-39-44(21-25)20-23-9-5-4-6-10-23)15-16-31(41-32)43-18-17-24-11-7-12-27(28(24)22-43)34(45)42-36-40-30-14-8-13-29(38)33(30)48-36/h4-16,19,21H,17-18,20,22H2,1-3H3,(H,40,42,45).

What are the key properties of tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-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-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 677.23 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1-benzylpyrazol-4-yl)-6-[8-[(7-chloro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).