oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H29N3O5S — CID 177361173

IUPACoxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCOCC1)C2c1cnc(N)s1
InChIInChI=1S/C26H29N3O5S/c1-14-22(25(31)34-16-7-9-33-10-8-16)24(21-13-28-26(27)35-21)23-18(29-14)11-15(12-19(23)30)17-5-3-4-6-20(17)32-2/h3-6,13,15-16,24,29H,7-12H2,1-2H3,(H2,27,28)
InChIKeyLIVKAXMCSQERJI-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.82
Rot. Bonds5

About oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361173) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177361173
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameoxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCOCC1)C2c1cnc(N)s1
InChIInChI=1S/C26H29N3O5S/c1-14-22(25(31)34-16-7-9-33-10-8-16)24(21-13-28-26(27)35-21)23-18(29-14)11-15(12-19(23)30)17-5-3-4-6-20(17)32-2/h3-6,13,15-16,24,29H,7-12H2,1-2H3,(H2,27,28)
InChIKeyLIVKAXMCSQERJI-UHFFFAOYSA-N
XLogP3.82
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361209
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104
cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361206
cyclopentyl (4R,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325171
8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489373
(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489317
(1-methylazetidin-3-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360879
[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361072
cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361334
[(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1322298

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361173) is oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCOCC1)C2c1cnc(N)s1.
What is the InChIKey of oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LIVKAXMCSQERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-14-22(25(31)34-16-7-9-33-10-8-16)24(21-13-28-26(27)35-21)23-18(29-14)11-15(12-19(23)30)17-5-3-4-6-20(17)32-2/h3-6,13,15-16,24,29H,7-12H2,1-2H3,(H2,27,28).
What are the key properties of oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).