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

C23H26BrNO5 — CID 51666428

IUPAC6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br
InChIInChI=1S/C23H26BrNO5/c1-5-10-30-23(28)18-13(3)25-16-11-12(2)17(22(27)29-4)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,12,17,19,25H,5,10-11H2,1-4H3/t12-,17-,19+/m1/s1
InChIKeyHRXFYAMIXLHVJV-LLSQANQASA-N
MW476.37 g/mol
LogP4.02
Rot. Bonds5

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

6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51666428) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51666428
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br
InChIInChI=1S/C23H26BrNO5/c1-5-10-30-23(28)18-13(3)25-16-11-12(2)17(22(27)29-4)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,12,17,19,25H,5,10-11H2,1-4H3/t12-,17-,19+/m1/s1
InChIKeyHRXFYAMIXLHVJV-LLSQANQASA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-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 (4R,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273467
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049554
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
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
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
3-O-ethyl 6-O-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158462
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
6-O-methyl 3-O-propyl (4R,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049328
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
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-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51502402

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51666428) is 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br.
What is the InChIKey of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is HRXFYAMIXLHVJV-LLSQANQASA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-5-10-30-23(28)18-13(3)25-16-11-12(2)17(22(27)29-4)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,12,17,19,25H,5,10-11H2,1-4H3/t12-,17-,19+/m1/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 476.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51666428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).