3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H27NO7 — CID 51522552

IUPAC3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1
InChIInChI=1S/C23H27NO7/c1-12-10-16-20(21(26)17(12)22(27)30-4)19(14-6-5-7-15(25)11-14)18(13(2)24-16)23(28)31-9-8-29-3/h5-7,11-12,17,19,24-25H,8-10H2,1-4H3/t12-,17-,19+/m0/s1
InChIKeyXYVVKMQJERFTOD-OYYNGEPBSA-N
MW429.47 g/mol
LogP2.19
Rot. Bonds6

About 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51522552) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51522552
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1
InChIInChI=1S/C23H27NO7/c1-12-10-16-20(21(26)17(12)22(27)30-4)19(14-6-5-7-15(25)11-14)18(13(2)24-16)23(28)31-9-8-29-3/h5-7,11-12,17,19,24-25H,8-10H2,1-4H3/t12-,17-,19+/m0/s1
InChIKeyXYVVKMQJERFTOD-OYYNGEPBSA-N
XLogP2.19
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

6-O-methyl 3-O-propyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049382
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049313
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407025
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
3-O-cyclohexyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3484552
3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322655
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667474
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51522552) is 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is XYVVKMQJERFTOD-OYYNGEPBSA-N. The full InChI is InChI=1S/C23H27NO7/c1-12-10-16-20(21(26)17(12)22(27)30-4)19(14-6-5-7-15(25)11-14)18(13(2)24-16)23(28)31-9-8-29-3/h5-7,11-12,17,19,24-25H,8-10H2,1-4H3/t12-,17-,19+/m0/s1.
What are the key properties of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51522552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).