9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid

C41H33FN2O6 — CID 58000058

About 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid

9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid (PubChem CID 58000058) has the molecular formula C41H33FN2O6 and a molecular weight of 668.72 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid
• PubChem CID: 58000058
• Molecular Formula: C41H33FN2O6
• Molecular Weight: 668.72 g/mol
• Exact Mass: 668.23
• IUPAC Name: 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid
• SMILES: COc1ccc(CN2Cc3c(c(OC(c4ccccc4)c4ccccc4)c4ncc(Cc5ccc(F)cc5)cc4c3C(=O)O)C2=O)c(OC)c1
• InChI: InChI=1S/C41H33FN2O6/c1-48-31-18-15-29(34(21-31)49-2)23-44-24-33-35(41(46)47)32-20-26(19-25-13-16-30(42)17-14-25)22-43-37(32)39(36(33)40(44)45)50-38(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,20-22,38H,19,23-24H2,1-2H3,(H,46,47)
• InChIKey: UYWUMPQIJNCQJP-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.72
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The IUPAC name of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid (CID 58000058) is 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid.

What is the SMILES notation for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The canonical SMILES for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid is COc1ccc(CN2Cc3c(c(OC(c4ccccc4)c4ccccc4)c4ncc(Cc5ccc(F)cc5)cc4c3C(=O)O)C2=O)c(OC)c1.

What is the InChIKey of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The InChIKey is UYWUMPQIJNCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33FN2O6/c1-48-31-18-15-29(34(21-31)49-2)23-44-24-33-35(41(46)47)32-20-26(19-25-13-16-30(42)17-14-25)22-43-37(32)39(36(33)40(44)45)50-38(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,20-22,38H,19,23-24H2,1-2H3,(H,46,47).

What are the key properties of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid has a molecular weight of 668.72 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid is sourced from PubChem (CID 58000058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).