(7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C23H27N3O4S — CID 174210354

About (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174210354) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174210354
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCCS(C)(=O)=O)N1C(=O)O
• InChI: InChI=1S/C23H27N3O4S/c1-16-9-10-18-19(26(16)23(27)28)11-12-20-22(18)24-21(15-17-7-4-3-5-8-17)25(20)13-6-14-31(2,29)30/h3-5,7-8,11-12,16H,6,9-10,13-15H2,1-2H3,(H,27,28)/t16-/m0/s1
• InChIKey: GPIQDFOQWNUSAK-INIZCTEOSA-N
• XLogP: 3.88
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174210354) is (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCCS(C)(=O)=O)N1C(=O)O.

What is the InChIKey of (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is GPIQDFOQWNUSAK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-9-10-18-19(26(16)23(27)28)11-12-20-22(18)24-21(15-17-7-4-3-5-8-17)25(20)13-6-14-31(2,29)30/h3-5,7-8,11-12,16H,6,9-10,13-15H2,1-2H3,(H,27,28)/t16-/m0/s1.

What are the key properties of (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174210354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).