N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C21H20FN3O6S2 — CID 90873877

IUPACN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(S(C)(=O)=O)cc12)S(C)(=O)=O
InChIInChI=1S/C21H20FN3O6S2/c1-24(32(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-25(21(17)27)33(3,30)31/h4-7,9-11,26-27H,8H2,1-3H3
InChIKeySIGIUKWWRJWSAS-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.53
Rot. Bonds5

About N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90873877) has the molecular formula C21H20FN3O6S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID90873877
Molecular FormulaC21H20FN3O6S2
Molecular Weight493.54 g/mol
Exact Mass493.08
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(S(C)(=O)=O)cc12)S(C)(=O)=O
InChIInChI=1S/C21H20FN3O6S2/c1-24(32(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-25(21(17)27)33(3,30)31/h4-7,9-11,26-27H,8H2,1-3H3
InChIKeySIGIUKWWRJWSAS-UHFFFAOYSA-N
XLogP2.53
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90872409
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91459586
5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91330726
N-[7-(2,2-difluoroethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90704355
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide
CID 58000062
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90723986
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91517605
7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 91228426
N-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
azetidin-1-yl-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]methanone
CID 91048103
5-(dimethylamino)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 143584250

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90873877) is N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(S(C)(=O)=O)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is SIGIUKWWRJWSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6S2/c1-24(32(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-25(21(17)27)33(3,30)31/h4-7,9-11,26-27H,8H2,1-3H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 493.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90873877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).