diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H32N2O5 — CID 51668898

About diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51668898) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 51668898
• Molecular Formula: C25H32N2O5
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.23
• IUPAC Name: diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-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)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C25H32N2O5/c1-7-31-24(29)19-14(3)13-18-22(23(19)28)21(16-9-11-17(12-10-16)27(5)6)20(15(4)26-18)25(30)32-8-2/h9-12,14,19,21,26H,7-8,13H2,1-6H3/t14-,19-,21-/m1/s1
• InChIKey: GVKBWSBLZJJGMG-YFZFPPMRSA-N
• XLogP: 3.32
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51668898) is diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-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)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is GVKBWSBLZJJGMG-YFZFPPMRSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-7-31-24(29)19-14(3)13-18-22(23(19)28)21(16-9-11-17(12-10-16)27(5)6)20(15(4)26-18)25(30)32-8-2/h9-12,14,19,21,26H,7-8,13H2,1-6H3/t14-,19-,21-/m1/s1.

What are the key properties of diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51668898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).