3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C22H29N5O4S — CID 174206125

About 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174206125) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174206125
• Molecular Formula: C22H29N5O4S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.19
• IUPAC Name: 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: CC(Cn1cccn1)c1nc2c3c(ccc2n1C1CCS(O)(O)C1)N(C(=O)O)C(C)CC3
• InChI: InChI=1S/C22H29N5O4S/c1-14(12-25-10-3-9-23-25)21-24-20-17-5-4-15(2)26(22(28)29)18(17)6-7-19(20)27(21)16-8-11-32(30,31)13-16/h3,6-7,9-10,14-16,30-31H,4-5,8,11-13H2,1-2H3,(H,28,29)
• InChIKey: IARWFNSTBHSEBK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 116.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174206125) is 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is CC(Cn1cccn1)c1nc2c3c(ccc2n1C1CCS(O)(O)C1)N(C(=O)O)C(C)CC3.

What is the InChIKey of 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is IARWFNSTBHSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-14(12-25-10-3-9-23-25)21-24-20-17-5-4-15(2)26(22(28)29)18(17)6-7-19(20)27(21)16-8-11-32(30,31)13-16/h3,6-7,9-10,14-16,30-31H,4-5,8,11-13H2,1-2H3,(H,28,29).

What are the key properties of 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiolan-3-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).