7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline

C25H22FN5O4S — CID 91100083

IUPAC7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NCc1ccncc1
InChIInChI=1S/C25H22FN5O4S/c1-30(36(34,35)29-13-16-8-11-27-12-9-16)23-19-3-2-10-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-4-6-18(26)7-5-17/h2-12,15,29,32-33H,13-14H2,1H3
InChIKeyMZILMNFFJPCSBV-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.65
Rot. Bonds7

About 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline

7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline (PubChem CID 91100083) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
PubChem CID91100083
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Name7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NCc1ccncc1
InChIInChI=1S/C25H22FN5O4S/c1-30(36(34,35)29-13-16-8-11-27-12-9-16)23-19-3-2-10-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-4-6-18(26)7-5-17/h2-12,15,29,32-33H,13-14H2,1H3
InChIKeyMZILMNFFJPCSBV-UHFFFAOYSA-N
XLogP3.65
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylmethanesulfonamide
CID 91518317
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
CID 91388467
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 91085206
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
CID 91294767
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
N-[7-[(3,5-dichlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91202597
N-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91244435
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90869224

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline (CID 91100083) is 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline is CN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)NCc1ccncc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The InChIKey is MZILMNFFJPCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-30(36(34,35)29-13-16-8-11-27-12-9-16)23-19-3-2-10-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-4-6-18(26)7-5-17/h2-12,15,29,32-33H,13-14H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline has a molecular weight of 507.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 91100083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).