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

C25H31NO9 — CID 51406399

IUPAC3-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
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H31NO9/c1-12-9-15-21(23(28)18(12)24(29)34-6)20(14-10-16(32-4)22(27)17(11-14)33-5)19(13(2)26-15)25(30)35-8-7-31-3/h10-12,18,20,26-27H,7-9H2,1-6H3/t12-,18-,20-/m1/s1
InChIKeyOHGRKQICVPIWCI-ZQBYOIRZSA-N
MW489.52 g/mol
LogP2.21
Rot. Bonds8

About 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

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 (PubChem CID 51406399) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID51406399
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Name3-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
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H31NO9/c1-12-9-15-21(23(28)18(12)24(29)34-6)20(14-10-16(32-4)22(27)17(11-14)33-5)19(13(2)26-15)25(30)35-8-7-31-3/h10-12,18,20,26-27H,7-9H2,1-6H3/t12-,18-,20-/m1/s1
InChIKeyOHGRKQICVPIWCI-ZQBYOIRZSA-N
XLogP2.21
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407136
3-O-(2-ethylsulfanylethyl) 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 51671565
6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4671149
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559496
6-O-methyl 3-O-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705449
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
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
3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322737
6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51562436
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is OHGRKQICVPIWCI-ZQBYOIRZSA-N. The full InChI is InChI=1S/C25H31NO9/c1-12-9-15-21(23(28)18(12)24(29)34-6)20(14-10-16(32-4)22(27)17(11-14)33-5)19(13(2)26-15)25(30)35-8-7-31-3/h10-12,18,20,26-27H,7-9H2,1-6H3/t12-,18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.52 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51406399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).