diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C29H31NO6 — CID 51433396

IUPACdiethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H31NO6/c1-5-35-28(32)23-17(3)30-22-16-21(19-13-10-14-20(15-19)34-4)25(29(33)36-6-2)27(31)26(22)24(23)18-11-8-7-9-12-18/h7-15,21,24-25,30H,5-6,16H2,1-4H3/t21-,24-,25-/m1/s1
InChIKeyMDNDEDVMBYDYLX-NQHRYMMQSA-N
MW489.57 g/mol
LogP4.41
Rot. Bonds7

About diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51433396) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51433396
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namediethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H31NO6/c1-5-35-28(32)23-17(3)30-22-16-21(19-13-10-14-20(15-19)34-4)25(29(33)36-6-2)27(31)26(22)24(23)18-11-8-7-9-12-18/h7-15,21,24-25,30H,5-6,16H2,1-4H3/t21-,24-,25-/m1/s1
InChIKeyMDNDEDVMBYDYLX-NQHRYMMQSA-N
XLogP4.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4R,6R,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
diethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3714176
diethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433426
diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433377
diethyl (4S,6R,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433477
diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98607546
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
diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1230734
diethyl (4R,6R,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571723
diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 94862098
diethyl (4R,6R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548236
diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128172

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51433396) is diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is MDNDEDVMBYDYLX-NQHRYMMQSA-N. The full InChI is InChI=1S/C29H31NO6/c1-5-35-28(32)23-17(3)30-22-16-21(19-13-10-14-20(15-19)34-4)25(29(33)36-6-2)27(31)26(22)24(23)18-11-8-7-9-12-18/h7-15,21,24-25,30H,5-6,16H2,1-4H3/t21-,24-,25-/m1/s1.
What are the key properties of diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51433396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).