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

C24H29NO7 — CID 51667465

IUPAC3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C24H29NO7/c1-7-32-24(28)19-13(3)25-16-10-12(2)18(23(27)31-6)22(26)21(16)20(19)15-9-8-14(29-4)11-17(15)30-5/h8-9,11-12,18,20,25H,7,10H2,1-6H3/t12-,18+,20+/m1/s1
InChIKeyFWSHVILWFZJKJE-OACQNMCBSA-N
MW443.50 g/mol
LogP2.88
Rot. Bonds6

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

3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51667465) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51667465
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C24H29NO7/c1-7-32-24(28)19-13(3)25-16-10-12(2)18(23(27)31-6)22(26)21(16)20(19)15-9-8-14(29-4)11-17(15)30-5/h8-9,11-12,18,20,25H,7,10H2,1-6H3/t12-,18+,20+/m1/s1
InChIKeyFWSHVILWFZJKJE-OACQNMCBSA-N
XLogP2.88
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-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,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049000
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406676
3-O-cyclohexyl 6-O-methyl (4R,6R,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406995
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6554554
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6549742
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666542
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094672
3-O-ethyl 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667441
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
diethyl (4R,6R,7R)-4-(2,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100879628
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260353

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51667465) is 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is FWSHVILWFZJKJE-OACQNMCBSA-N. The full InChI is InChI=1S/C24H29NO7/c1-7-32-24(28)19-13(3)25-16-10-12(2)18(23(27)31-6)22(26)21(16)20(19)15-9-8-14(29-4)11-17(15)30-5/h8-9,11-12,18,20,25H,7,10H2,1-6H3/t12-,18+,20+/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51667465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).