[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H29NO6 — CID 1113338

IUPAC[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C24H29NO6/c1-3-29-20-12-15(9-10-18(20)26)22-21(24(28)31-13-16-6-5-11-30-16)14(2)25-17-7-4-8-19(27)23(17)22/h9-10,12,16,22,25-26H,3-8,11,13H2,1-2H3/t16-,22-/m0/s1
InChIKeyYTSTWXPUNYOLBE-AOMKIAJQSA-N
MW427.50 g/mol
LogP3.48
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113338) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1113338
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C24H29NO6/c1-3-29-20-12-15(9-10-18(20)26)22-21(24(28)31-13-16-6-5-11-30-16)14(2)25-17-7-4-8-19(27)23(17)22/h9-10,12,16,22,25-26H,3-8,11,13H2,1-2H3/t16-,22-/m0/s1
InChIKeyYTSTWXPUNYOLBE-AOMKIAJQSA-N
XLogP3.48
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848500
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037155
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308
[(2R)-oxolan-2-yl]methyl (4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037131
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848200
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043772
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1038044
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268600
oxolan-2-ylmethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864929
propyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989957
[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1286329
[(2R)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359457

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113338) is [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YTSTWXPUNYOLBE-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H29NO6/c1-3-29-20-12-15(9-10-18(20)26)22-21(24(28)31-13-16-6-5-11-30-16)14(2)25-17-7-4-8-19(27)23(17)22/h9-10,12,16,22,25-26H,3-8,11,13H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).