tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C28H33BrF2N2O4S — CID 175285663

About tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 175285663) has the molecular formula C28H33BrF2N2O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 175285663
• Molecular Formula: C28H33BrF2N2O4S
• Molecular Weight: 611.55 g/mol
• Exact Mass: 610.13
• IUPAC Name: tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1Br)CCCC2
• InChI: InChI=1S/C28H33BrF2N2O4S/c1-27(2,3)37-26(34)33-23(15-17-13-18(30)16-19(31)14-17)25-24(29)21-10-8-7-9-20(21)22(32-25)11-12-28(4,5)38(6,35)36/h13-14,16,23H,7-10,15H2,1-6H3,(H,33,34)
• InChIKey: LWYVZDGLYQQCIJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 175285663) is tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1Br)CCCC2.

What is the InChIKey of tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is LWYVZDGLYQQCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF2N2O4S/c1-27(2,3)37-26(34)33-23(15-17-13-18(30)16-19(31)14-17)25-24(29)21-10-8-7-9-20(21)22(32-25)11-12-28(4,5)38(6,35)36/h13-14,16,23H,7-10,15H2,1-6H3,(H,33,34).

What are the key properties of tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 611.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 175285663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).