2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H34BrNO8 — CID 98183093

About 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98183093) has the molecular formula C30H34BrNO8 and a molecular weight of 616.50 g/mol. Its IUPAC name is 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98183093
• Molecular Formula: C30H34BrNO8
• Molecular Weight: 616.50 g/mol
• Exact Mass: 615.15
• IUPAC Name: 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C30H34BrNO8/c1-16-27(30(34)40-10-9-35-2)28(19-14-25(38-5)26(39-6)15-20(19)31)29-21(32-16)11-18(12-22(29)33)17-7-8-23(36-3)24(13-17)37-4/h7-8,13-15,18,28,32H,9-12H2,1-6H3/t18-,28-/m0/s1
• InChIKey: ZISCNSCBDFMPAA-JMQGSBJISA-N
• XLogP: 5.03
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98183093) is 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is ZISCNSCBDFMPAA-JMQGSBJISA-N. The full InChI is InChI=1S/C30H34BrNO8/c1-16-27(30(34)40-10-9-35-2)28(19-14-25(38-5)26(39-6)15-20(19)31)29-21(32-16)11-18(12-22(29)33)17-7-8-23(36-3)24(13-17)37-4/h7-8,13-15,18,28,32H,9-12H2,1-6H3/t18-,28-/m0/s1.

What are the key properties of 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 616.50 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98183093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).