2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide

C24H25FN4O5S — CID 58000062

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

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide (PubChem CID 58000062) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide
• PubChem CID: 58000062
• Molecular Formula: C24H25FN4O5S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
• InChI: InChI=1S/C24H25FN4O5S/c1-27(2)19(30)13-29-12-18-20(24(29)32)23(31)21-17(22(18)28(3)35(4,33)34)10-15(11-26-21)9-14-5-7-16(25)8-6-14/h5-8,10-11,31H,9,12-13H2,1-4H3
• InChIKey: ASUFFZAQRLDDIH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide?

The IUPAC name of 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) is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide?

The InChIKey is ASUFFZAQRLDDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-27(2)19(30)13-29-12-18-20(24(29)32)23(31)21-17(22(18)28(3)35(4,33)34)10-15(11-26-21)9-14-5-7-16(25)8-6-14/h5-8,10-11,31H,9,12-13H2,1-4H3.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide?

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide has a molecular weight of 500.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58000062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).