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

C36H35ClN4O4S — CID 170321156

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321156) has the molecular formula C36H35ClN4O4S and a molecular weight of 655.22 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]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-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321156
• Molecular Formula: C36H35ClN4O4S
• Molecular Weight: 655.22 g/mol
• Exact Mass: 654.21
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCl)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H35ClN4O4S/c1-22-24(10-8-13-29(22)44-20-18-37)25-15-16-31(39-32(25)34(43)45-36(2,3)4)41-19-17-23-9-7-11-26(27(23)21-41)33(42)40-35-38-28-12-5-6-14-30(28)46-35/h5-16H,17-21H2,1-4H3,(H,38,40,42)
• InChIKey: XUVHQCSVRZLNBO-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.22
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-(2-chloroethoxy)-2-methylphenyl]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-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate (CID 170321156) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]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-(2-chloroethoxy)-2-methylphenyl]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-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCl)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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

The InChIKey is XUVHQCSVRZLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O4S/c1-22-24(10-8-13-29(22)44-20-18-37)25-15-16-31(39-32(25)34(43)45-36(2,3)4)41-19-17-23-9-7-11-26(27(23)21-41)33(42)40-35-38-28-12-5-6-14-30(28)46-35/h5-16H,17-21H2,1-4H3,(H,38,40,42).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 655.22 g/mol, XLogP of 8.05, 8 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-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).