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

C30H33NO7 — CID 1230734

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

diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 1230734) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 1230734
• Molecular Formula: C30H33NO7
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.23
• IUPAC Name: diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-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]1c1cccc(OC)c1
• InChI: InChI=1S/C30H33NO7/c1-6-37-29(33)24-17(3)31-22-16-21(20-13-8-9-14-23(20)36-5)26(30(34)38-7-2)28(32)27(22)25(24)18-11-10-12-19(15-18)35-4/h8-15,21,25-26,31H,6-7,16H2,1-5H3/t21-,25+,26-/m0/s1
• InChIKey: GNOKPVCVYHHQNX-BYXVTNLJSA-N
• XLogP: 4.42
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.42
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 diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 1230734) is diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-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]1c1cccc(OC)c1.

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

The InChIKey is GNOKPVCVYHHQNX-BYXVTNLJSA-N. The full InChI is InChI=1S/C30H33NO7/c1-6-37-29(33)24-17(3)31-22-16-21(20-13-8-9-14-23(20)36-5)26(30(34)38-7-2)28(32)27(22)25(24)18-11-10-12-19(15-18)35-4/h8-15,21,25-26,31H,6-7,16H2,1-5H3/t21-,25+,26-/m0/s1.

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

diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 519.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1230734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).