N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C22H22FN3O5S — CID 90872409

IUPACN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCO)cc12)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-12,27-29H,7-9H2,1-2H3
InChIKeyYUFZKYVVBZGVSG-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.72
Rot. Bonds6

About N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90872409) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID90872409
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCO)cc12)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-12,27-29H,7-9H2,1-2H3
InChIKeyYUFZKYVVBZGVSG-UHFFFAOYSA-N
XLogP2.72
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90873877
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
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91459586
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-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
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-[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
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-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90872409) is N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CCO)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is YUFZKYVVBZGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-12,27-29H,7-9H2,1-2H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 459.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).