tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate

C29H36BrFN5O4+ — CID 156637743

About tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate (PubChem CID 156637743) has the molecular formula C29H36BrFN5O4+ and a molecular weight of 617.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate
• PubChem CID: 156637743
• Molecular Formula: C29H36BrFN5O4+
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.19
• IUPAC Name: tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate
• SMILES: CCOc1cc(C(C)N2CCc3c(Br)cc(Cn4cc[n+](C)c4N(C)C(=O)OC(C)(C)C)cc3C2=O)ncc1F
• InChI: InChI=1S/C29H36BrFN5O4/c1-8-39-25-15-24(32-16-23(25)31)18(2)36-10-9-20-21(26(36)37)13-19(14-22(20)30)17-35-12-11-33(6)27(35)34(7)28(38)40-29(3,4)5/h11-16,18H,8-10,17H2,1-7H3/q+1
• InChIKey: LDOSMUIBGCKDJP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate (CID 156637743) is tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate is CCOc1cc(C(C)N2CCc3c(Br)cc(Cn4cc[n+](C)c4N(C)C(=O)OC(C)(C)C)cc3C2=O)ncc1F.

What is the InChIKey of tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate?

The InChIKey is LDOSMUIBGCKDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrFN5O4/c1-8-39-25-15-24(32-16-23(25)31)18(2)36-10-9-20-21(26(36)37)13-19(14-22(20)30)17-35-12-11-33(6)27(35)34(7)28(38)40-29(3,4)5/h11-16,18H,8-10,17H2,1-7H3/q+1.

What are the key properties of tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate has a molecular weight of 617.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-bromo-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]methyl]-3-methylimidazol-3-ium-2-yl]-N-methylcarbamate is sourced from PubChem (CID 156637743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).