tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate

C40H41FN4O6S — CID 91141357

About tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate

tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate (PubChem CID 91141357) has the molecular formula C40H41FN4O6S and a molecular weight of 724.86 g/mol. Its IUPAC name is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
• PubChem CID: 91141357
• Molecular Formula: C40H41FN4O6S
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.27
• IUPAC Name: tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(CC)c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
• InChI: InChI=1S/C40H41FN4O6S/c1-6-44(52(48,49)45(7-2)39(47)51-40(3,4)5)35-31-19-14-24-42-34(31)37(50-36(28-15-10-8-11-16-28)29-17-12-9-13-18-29)33-32(35)26-43(38(33)46)25-27-20-22-30(41)23-21-27/h8-24,26,36,46H,6-7,25H2,1-5H3
• InChIKey: MKQXULYVKSKDIV-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate (CID 91141357) is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(CC)c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.

What is the InChIKey of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate?

The InChIKey is MKQXULYVKSKDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN4O6S/c1-6-44(52(48,49)45(7-2)39(47)51-40(3,4)5)35-31-19-14-24-42-34(31)37(50-36(28-15-10-8-11-16-28)29-17-12-9-13-18-29)33-32(35)26-43(38(33)46)25-27-20-22-30(41)23-21-27/h8-24,26,36,46H,6-7,25H2,1-5H3.

What are the key properties of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate?

tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate has a molecular weight of 724.86 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate is sourced from PubChem (CID 91141357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).