3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H24BrNO7 — CID 28872368

About 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28872368) has the molecular formula C23H24BrNO7 and a molecular weight of 506.35 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 28872368
• Molecular Formula: C23H24BrNO7
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.07
• IUPAC Name: 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-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)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C23H24BrNO7/c1-5-30-23(28)18-11(3)25-14-6-10(2)17(22(27)29-4)21(26)20(14)19(18)12-7-15-16(8-13(12)24)32-9-31-15/h7-8,10,17,19,25H,5-6,9H2,1-4H3/t10-,17+,19-/m0/s1
• InChIKey: FKMZTZBEAILYSW-APTWFODQSA-N
• XLogP: 3.35
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28872368) is 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-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)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2.

What is the InChIKey of 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is FKMZTZBEAILYSW-APTWFODQSA-N. The full InChI is InChI=1S/C23H24BrNO7/c1-5-30-23(28)18-11(3)25-14-6-10(2)17(22(27)29-4)21(26)20(14)19(18)12-7-15-16(8-13(12)24)32-9-31-15/h7-8,10,17,19,25H,5-6,9H2,1-4H3/t10-,17+,19-/m0/s1.

What are the key properties of 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 506.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28872368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).