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

C37H35FN4O6S — CID 90707826

IUPACtert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
SMILESCN(c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H35FN4O6S/c1-37(2,3)48-36(44)40-49(45,46)41(4)32-28-16-11-21-39-31(28)34(47-33(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(32)23-42(35(30)43)22-24-17-19-27(38)20-18-24/h5-21,23,33,43H,22H2,1-4H3,(H,40,44)
InChIKeyXGFLMJLNIHGIRW-UHFFFAOYSA-N
MW682.77 g/mol
LogP7.46
Rot. Bonds9

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

tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate (PubChem CID 90707826) has the molecular formula C37H35FN4O6S and a molecular weight of 682.77 g/mol. Its IUPAC name is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
PubChem CID90707826
Molecular FormulaC37H35FN4O6S
Molecular Weight682.77 g/mol
Exact Mass682.23
IUPAC Nametert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
SMILESCN(c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H35FN4O6S/c1-37(2,3)48-36(44)40-49(45,46)41(4)32-28-16-11-21-39-31(28)34(47-33(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(32)23-42(35(30)43)22-24-17-19-27(38)20-18-24/h5-21,23,33,43H,22H2,1-4H3,(H,40,44)
InChIKeyXGFLMJLNIHGIRW-UHFFFAOYSA-N
XLogP7.46
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
CID 91141357
tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
CID 91322340
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91025709
methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
CID 91515834
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate
CID 91427804
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083
[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
CID 90950123
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 91085206

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]-methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate (CID 90707826) is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate is CN(c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate?
The InChIKey is XGFLMJLNIHGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O6S/c1-37(2,3)48-36(44)40-49(45,46)41(4)32-28-16-11-21-39-31(28)34(47-33(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(32)23-42(35(30)43)22-24-17-19-27(38)20-18-24/h5-21,23,33,43H,22H2,1-4H3,(H,40,44).
What are the key properties of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate?
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate has a molecular weight of 682.77 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 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]-methylsulfamoyl]carbamate is sourced from PubChem (CID 90707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).