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

C25H30BrNO7 — CID 94249682

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

3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 94249682) has the molecular formula C25H30BrNO7 and a molecular weight of 536.42 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 94249682
• Molecular Formula: C25H30BrNO7
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.12
• IUPAC Name: 3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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]1c1cc(Br)c(OC)c(OCC)c1
• InChI: InChI=1S/C25H30BrNO7/c1-7-33-17-11-14(10-15(26)23(17)31-5)20-19(25(30)34-8-2)13(4)27-16-9-12(3)18(24(29)32-6)22(28)21(16)20/h10-12,18,20,27H,7-9H2,1-6H3/t12-,18+,20-/m1/s1
• InChIKey: JIEFQQPPIBLUAL-CCMJGWDWSA-N
• XLogP: 4.03
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	4.03
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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 94249682) is 3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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]1c1cc(Br)c(OC)c(OCC)c1.

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

The InChIKey is JIEFQQPPIBLUAL-CCMJGWDWSA-N. The full InChI is InChI=1S/C25H30BrNO7/c1-7-33-17-11-14(10-15(26)23(17)31-5)20-19(25(30)34-8-2)13(4)27-16-9-12(3)18(24(29)32-6)22(28)21(16)20/h10-12,18,20,27H,7-9H2,1-6H3/t12-,18+,20-/m1/s1.

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

3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 536.42 g/mol, XLogP of 4.03, 7 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 (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 94249682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).