(7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C22H26N6O4 — CID 174207133

About (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174207133) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174207133
• Molecular Formula: C22H26N6O4
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.20
• IUPAC Name: (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc3c2nc(CCn2cccn2)n3CC(=O)NC2COC2)N1C(=O)O
• InChI: InChI=1S/C22H26N6O4/c1-14-3-4-16-17(28(14)22(30)31)5-6-18-21(16)25-19(7-10-26-9-2-8-23-26)27(18)11-20(29)24-15-12-32-13-15/h2,5-6,8-9,14-15H,3-4,7,10-13H2,1H3,(H,24,29)(H,30,31)/t14-/m0/s1
• InChIKey: IVKRKVQARJHFNK-AWEZNQCLSA-N
• XLogP: 1.81
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174207133) is (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(CCn2cccn2)n3CC(=O)NC2COC2)N1C(=O)O.

What is the InChIKey of (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is IVKRKVQARJHFNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-14-3-4-16-17(28(14)22(30)31)5-6-18-21(16)25-19(7-10-26-9-2-8-23-26)27(18)11-20(29)24-15-12-32-13-15/h2,5-6,8-9,14-15H,3-4,7,10-13H2,1H3,(H,24,29)(H,30,31)/t14-/m0/s1.

What are the key properties of (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174207133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).