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

C29H30N2O8 — CID 94862098

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

diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 94862098) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 94862098
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-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](c3cccc(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H30N2O8/c1-5-38-28(33)23-16(3)30-22-15-21(17-9-8-12-20(14-17)37-4)25(29(34)39-6-2)27(32)26(22)24(23)18-10-7-11-19(13-18)31(35)36/h7-14,21,24-25,30H,5-6,15H2,1-4H3/t21-,24+,25-/m0/s1
• InChIKey: WVETUUQCJQRRQS-GPUOULLFSA-N
• XLogP: 4.32
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 94862098) is diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-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](c3cccc(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is WVETUUQCJQRRQS-GPUOULLFSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-5-38-28(33)23-16(3)30-22-15-21(17-9-8-12-20(14-17)37-4)25(29(34)39-6-2)27(32)26(22)24(23)18-10-7-11-19(13-18)31(35)36/h7-14,21,24-25,30H,5-6,15H2,1-4H3/t21-,24+,25-/m0/s1.

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

diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 534.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 94862098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).