(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C26H33N3O6S — CID 174988210

IUPAC(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3csc(C4(O)CN(C(=O)OC(C)(C)C)C4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C26H33N3O6S/c1-15-8-9-18-20(29(15)23(30)31)11-10-17(21(18)34-16-6-5-7-16)19-12-36-22(27-19)26(33)13-28(14-26)24(32)35-25(2,3)4/h10-12,15-16,33H,5-9,13-14H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyGNWZOSRTUAJBTG-HNNXBMFYSA-N
MW515.63 g/mol
LogP5.00
Rot. Bonds4

About (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 174988210) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID174988210
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3csc(C4(O)CN(C(=O)OC(C)(C)C)C4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C26H33N3O6S/c1-15-8-9-18-20(29(15)23(30)31)11-10-17(21(18)34-16-6-5-7-16)19-12-36-22(27-19)26(33)13-28(14-26)24(32)35-25(2,3)4/h10-12,15-16,33H,5-9,13-14H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyGNWZOSRTUAJBTG-HNNXBMFYSA-N
XLogP5.00
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076162
5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 155408434
(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 155408298
(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305999
tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
CID 157225469
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075996
methyl 5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118306162
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118086199
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyltriazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118086195
(2S)-5-cyclobutyloxy-2-methyl-6-[1-[(2S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076247
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075908
[5-cyclobutyloxy-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076329

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 174988210) is (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3csc(C4(O)CN(C(=O)OC(C)(C)C)C4)n3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is GNWZOSRTUAJBTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-15-8-9-18-20(29(15)23(30)31)11-10-17(21(18)34-16-6-5-7-16)19-12-36-22(27-19)26(33)13-28(14-26)24(32)35-25(2,3)4/h10-12,15-16,33H,5-9,13-14H2,1-4H3,(H,30,31)/t15-/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 515.63 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 174988210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).