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

C29H30BrNO6 — CID 98128115

IUPACdiethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-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)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C29H30BrNO6/c1-5-36-28(33)23-16(3)31-22-15-21(17-10-12-20(35-4)13-11-17)25(29(34)37-6-2)27(32)26(22)24(23)18-8-7-9-19(30)14-18/h7-14,21,24-25,31H,5-6,15H2,1-4H3/t21-,24-,25+/m0/s1
InChIKeyGFPALQJHYIMBPL-GVXSCFBNSA-N
MW568.46 g/mol
LogP5.17
Rot. Bonds7

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

diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98128115) has the molecular formula C29H30BrNO6 and a molecular weight of 568.46 g/mol. Its IUPAC name is diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID98128115
Molecular FormulaC29H30BrNO6
Molecular Weight568.46 g/mol
Exact Mass567.13
IUPAC Namediethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-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)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C29H30BrNO6/c1-5-36-28(33)23-16(3)31-22-15-21(17-10-12-20(35-4)13-11-17)25(29(34)37-6-2)27(32)26(22)24(23)18-8-7-9-19(30)14-18/h7-14,21,24-25,31H,5-6,15H2,1-4H3/t21-,24-,25+/m0/s1
InChIKeyGFPALQJHYIMBPL-GVXSCFBNSA-N
XLogP5.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

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,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
diethyl (4R,6R,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571742
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
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 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)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433484
diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2909877
diethyl (4R,6R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1025019
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

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98128115) is diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-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)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1.
What is the InChIKey of diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is GFPALQJHYIMBPL-GVXSCFBNSA-N. The full InChI is InChI=1S/C29H30BrNO6/c1-5-36-28(33)23-16(3)31-22-15-21(17-10-12-20(35-4)13-11-17)25(29(34)37-6-2)27(32)26(22)24(23)18-8-7-9-19(30)14-18/h7-14,21,24-25,31H,5-6,15H2,1-4H3/t21-,24-,25+/m0/s1.
What are the key properties of diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 568.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).