(2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C23H26N4O6S — CID 59441297

About (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 59441297) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 59441297
• Molecular Formula: C23H26N4O6S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.16
• IUPAC Name: (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)CO)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C23H26N4O6S/c1-12(2)24-23-26-18(11-34-23)17-8-20(15-5-4-13(32-3)6-16(15)25-17)33-14-7-19(22(30)31)27(9-14)21(29)10-28/h4-6,8,11-12,14,19,28H,7,9-10H2,1-3H3,(H,24,26)(H,30,31)/t14-,19+/m1/s1
• InChIKey: MOIAJEJUDRYSHX-KUHUBIRLSA-N
• XLogP: 2.61
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 59441297) is (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)CO)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is MOIAJEJUDRYSHX-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-12(2)24-23-26-18(11-34-23)17-8-20(15-5-4-13(32-3)6-16(15)25-17)33-14-7-19(22(30)31)27(9-14)21(29)10-28/h4-6,8,11-12,14,19,28H,7,9-10H2,1-3H3,(H,24,26)(H,30,31)/t14-,19+/m1/s1.

What are the key properties of (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).