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

C23H26BrNO5 — CID 1286329

IUPAC[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2
InChIInChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3/t15-,21+/m0/s1
InChIKeyLJEOYORKUIBZCG-YCRPNKLZSA-N
MW476.37 g/mol
LogP4.15
Rot. Bonds5

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

[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1286329) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1286329
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2
InChIInChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3/t15-,21+/m0/s1
InChIKeyLJEOYORKUIBZCG-YCRPNKLZSA-N
XLogP4.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872889
[(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
[(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 (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359664
[(2R)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359457
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359459
[(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28851600
[(2S)-oxolan-2-yl]methyl (4R)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7566171
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1038044
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(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) is [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LJEOYORKUIBZCG-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 476.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1286329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).