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

C29H30BrNO6 — CID 98132925

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

diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98132925) has the molecular formula C29H30BrNO6 and a molecular weight of 568.46 g/mol. Its IUPAC name is diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 98132925
• Molecular Formula: C29H30BrNO6
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.13
• IUPAC Name: diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C29H30BrNO6/c1-5-36-28(33)23-16(3)31-21-15-20(19-9-7-8-10-22(19)35-4)25(29(34)37-6-2)27(32)26(21)24(23)17-11-13-18(30)14-12-17/h7-14,20,24-25,31H,5-6,15H2,1-4H3/t20-,24-,25+/m1/s1
• InChIKey: YAAKXSZWHXTNAS-ZPZUNKDASA-N
• XLogP: 5.17
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98132925) is diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-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](c3ccccc3OC)C2)[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is YAAKXSZWHXTNAS-ZPZUNKDASA-N. The full InChI is InChI=1S/C29H30BrNO6/c1-5-36-28(33)23-16(3)31-21-15-20(19-9-7-8-10-22(19)35-4)25(29(34)37-6-2)27(32)26(21)24(23)17-11-13-18(30)14-12-17/h7-14,20,24-25,31H,5-6,15H2,1-4H3/t20-,24-,25+/m1/s1.

What are the key properties of diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

diethyl (4S,6S,7S)-4-(4-bromophenyl)-7-(2-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 (4S,6S,7S)-4-(4-bromophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98132925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).