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

C29H27F2N3O6S — CID 70947493

About 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

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 (PubChem CID 70947493) has the molecular formula C29H27F2N3O6S and a molecular weight of 583.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70947493
• Molecular Formula: C29H27F2N3O6S
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.16
• IUPAC Name: 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
• SMILES: COc1ccc(CN2Cc3c(c(O)c4ncc(Cc5cc(C)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
• InChI: InChI=1S/C29H27F2N3O6S/c1-15-7-18(23(31)11-22(15)30)8-16-9-20-26(33-41(4,37)38)21-14-34(29(36)25(21)28(35)27(20)32-12-16)13-17-5-6-19(39-2)10-24(17)40-3/h5-7,9-12,33,35H,8,13-14H2,1-4H3
• InChIKey: QXGNDAGQWJCARX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(CN2Cc3c(c(O)c4ncc(Cc5cc(C)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is QXGNDAGQWJCARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O6S/c1-15-7-18(23(31)11-22(15)30)8-16-9-20-26(33-41(4,37)38)21-14-34(29(36)25(21)28(35)27(20)32-12-16)13-17-5-6-19(39-2)10-24(17)40-3/h5-7,9-12,33,35H,8,13-14H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 583.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70947493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).