N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C22H23N3O6S — CID 58836665

IUPACN-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CN2Cc3c(c(O)c4ncccc4c3N(C)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C22H23N3O6S/c1-24(32(4,28)29)20-15-6-5-9-23-19(15)21(26)18-16(20)12-25(22(18)27)11-13-7-8-14(30-2)10-17(13)31-3/h5-10,26H,11-12H2,1-4H3
InChIKeyRQRAJABEXCTKPL-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.51
Rot. Bonds6

About N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836665) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836665
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CN2Cc3c(c(O)c4ncccc4c3N(C)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C22H23N3O6S/c1-24(32(4,28)29)20-15-6-5-9-23-19(15)21(26)18-16(20)12-25(22(18)27)11-13-7-8-14(30-2)10-17(13)31-3/h5-10,26H,11-12H2,1-4H3
InChIKeyRQRAJABEXCTKPL-UHFFFAOYSA-N
XLogP2.51
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-[(2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158896445
N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836802
N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 44592330
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158950020
N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836777
N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836733
N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836712
N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58000057
N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 71213763
N-[3-[(2,4-difluoro-5-methylphenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
CID 70947493
N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 160829940
5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
CID 24872678

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836665) is N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(CN2Cc3c(c(O)c4ncccc4c3N(C)S(C)(=O)=O)C2=O)c(OC)c1.
What is the InChIKey of N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is RQRAJABEXCTKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-24(32(4,28)29)20-15-6-5-9-23-19(15)21(26)18-16(20)12-25(22(18)27)11-13-7-8-14(30-2)10-17(13)31-3/h5-10,26H,11-12H2,1-4H3.
What are the key properties of N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 457.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).