N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide

C25H24FN5O4S — CID 91388467

IUPACN-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)CCCn1ccnc1
InChIInChI=1S/C25H24FN5O4S/c1-29(36(34,35)13-3-11-30-12-10-27-16-30)23-19-4-2-9-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-5-7-18(26)8-6-17/h2,4-10,12,15-16,32-33H,3,11,13-14H2,1H3
InChIKeyDYBHGISVGMPAGX-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.84
Rot. Bonds8

About N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide

N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide (PubChem CID 91388467) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
PubChem CID91388467
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC NameN-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)CCCn1ccnc1
InChIInChI=1S/C25H24FN5O4S/c1-29(36(34,35)13-3-11-30-12-10-27-16-30)23-19-4-2-9-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-5-7-18(26)8-6-17/h2,4-10,12,15-16,32-33H,3,11,13-14H2,1H3
InChIKeyDYBHGISVGMPAGX-UHFFFAOYSA-N
XLogP3.84
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
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
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
CID 91294767
N-[2-[[8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-5-fluorophenyl]acetamide
CID 91151367
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide (CID 91388467) is N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide is CN(c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)S(=O)(=O)CCCn1ccnc1.
What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide?
The InChIKey is DYBHGISVGMPAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-29(36(34,35)13-3-11-30-12-10-27-16-30)23-19-4-2-9-28-22(19)24(32)21-20(23)15-31(25(21)33)14-17-5-7-18(26)8-6-17/h2,4-10,12,15-16,32-33H,3,11,13-14H2,1H3.
What are the key properties of N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide?
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide has a molecular weight of 509.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 91388467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).