(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane

C55H73Cl3N6O12S2 — CID 158634936

About (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane

(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane (PubChem CID 158634936) has the molecular formula C55H73Cl3N6O12S2 and a molecular weight of 1180.71 g/mol. Its IUPAC name is (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane
• PubChem CID: 158634936
• Molecular Formula: C55H73Cl3N6O12S2
• Molecular Weight: 1180.71 g/mol
• Exact Mass: 1178.38
• IUPAC Name: (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
• InChI: InChI=1S/C26H30ClN3O6S.C16H14Cl2N2OS.C10H17NO5.3CH4/c1-13(2)17-12-37-23(29-17)16-10-20(15-7-8-19(34-6)21(27)22(15)28-16)35-14-9-18(24(31)32)30(11-14)25(33)36-26(3,4)5;1-8(2)12-7-22-16(20-12)11-6-10(17)9-4-5-13(21-3)14(18)15(9)19-11;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;;;/h7-8,10,12-14,18H,9,11H2,1-6H3,(H,31,32);4-8H,1-3H3;6-7,12H,4-5H2,1-3H3,(H,13,14);3*1H4/t14-,18+;;6-,7+;;;/m1.1.../s1
• InChIKey: HZQQEXIEATUPFT-NBSVVFMOSA-N
• XLogP: 14.13
• TPSA: 233.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.71
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane?

The IUPAC name of (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane (CID 158634936) is (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane.

What is the SMILES notation for (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane?

The canonical SMILES for (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane is C.C.C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl.

What is the InChIKey of (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane?

The InChIKey is HZQQEXIEATUPFT-NBSVVFMOSA-N. The full InChI is InChI=1S/C26H30ClN3O6S.C16H14Cl2N2OS.C10H17NO5.3CH4/c1-13(2)17-12-37-23(29-17)16-10-20(15-7-8-19(34-6)21(27)22(15)28-16)35-14-9-18(24(31)32)30(11-14)25(33)36-26(3,4)5;1-8(2)12-7-22-16(20-12)11-6-10(17)9-4-5-13(21-3)14(18)15(9)19-11;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;;;/h7-8,10,12-14,18H,9,11H2,1-6H3,(H,31,32);4-8H,1-3H3;6-7,12H,4-5H2,1-3H3,(H,13,14);3*1H4/t14-,18+;;6-,7+;;;/m1.1.../s1.

What are the key properties of (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane?

(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane has a molecular weight of 1180.71 g/mol, XLogP of 14.13, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane is sourced from PubChem (CID 158634936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).