2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide

C28H33FN5O5S+ — CID 59682768

About 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide

2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide (PubChem CID 59682768) has the molecular formula C28H33FN5O5S+ and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide
• PubChem CID: 59682768
• Molecular Formula: C28H33FN5O5S+
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide
• SMILES: CC(=O)N1CC[N+](C)(CCS(=O)(=O)N(C)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
• InChI: InChI=1S/C28H32FN5O5S/c1-19(35)32-11-13-34(3,14-12-32)15-16-40(38,39)31(2)26-22-5-4-10-30-25(22)27(36)24-23(26)18-33(28(24)37)17-20-6-8-21(29)9-7-20/h4-10H,11-18H2,1-3H3/p+1
• InChIKey: IBQZIDWYQVSSBB-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide?

The IUPAC name of 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide (CID 59682768) is 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide.

What is the SMILES notation for 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide?

The canonical SMILES for 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide is CC(=O)N1CC[N+](C)(CCS(=O)(=O)N(C)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.

What is the InChIKey of 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide?

The InChIKey is IBQZIDWYQVSSBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32FN5O5S/c1-19(35)32-11-13-34(3,14-12-32)15-16-40(38,39)31(2)26-22-5-4-10-30-25(22)27(36)24-23(26)18-33(28(24)37)17-20-6-8-21(29)9-7-20/h4-10H,11-18H2,1-3H3/p+1.

What are the key properties of 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide?

2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-1-methylpiperazin-1-ium-1-yl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 59682768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).