diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C33H30F3N3O5 — CID 98064693

About diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98064693) has the molecular formula C33H30F3N3O5 and a molecular weight of 605.61 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98064693
• Molecular Formula: C33H30F3N3O5
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.21
• IUPAC Name: diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C33H30F3N3O5/c1-3-43-31(41)26-23(19-9-6-5-7-10-19)17-24-27(29(26)40)25(20-11-8-16-38-18-20)28(32(42)44-4-2)30(37)39(24)22-14-12-21(13-15-22)33(34,35)36/h5-16,18,23,25-26H,3-4,17,37H2,1-2H3/t23-,25-,26+/m0/s1
• InChIKey: JJFWISUYQXZGBM-AYRHNUGRSA-N
• XLogP: 5.63
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.63
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,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98064693) is diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1.

What is the InChIKey of diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is JJFWISUYQXZGBM-AYRHNUGRSA-N. The full InChI is InChI=1S/C33H30F3N3O5/c1-3-43-31(41)26-23(19-9-6-5-7-10-19)17-24-27(29(26)40)25(20-11-8-16-38-18-20)28(32(42)44-4-2)30(37)39(24)22-14-12-21(13-15-22)33(34,35)36/h5-16,18,23,25-26H,3-4,17,37H2,1-2H3/t23-,25-,26+/m0/s1.

What are the key properties of diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 605.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98064693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).