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

C31H26F3N3O5 — CID 98064625

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

dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98064625) has the molecular formula C31H26F3N3O5 and a molecular weight of 577.56 g/mol. Its IUPAC name is dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98064625
• Molecular Formula: C31H26F3N3O5
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.18
• IUPAC Name: dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C31H26F3N3O5/c1-41-29(39)24-21(17-8-4-3-5-9-17)15-22-25(27(24)38)23(18-10-7-13-36-16-18)26(30(40)42-2)28(35)37(22)20-12-6-11-19(14-20)31(32,33)34/h3-14,16,21,23-24H,15,35H2,1-2H3/t21-,23-,24-/m0/s1
• InChIKey: CNVPDKUXRXYBOZ-XWGVYQGASA-N
• XLogP: 4.85
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.85
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 dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98064625) is dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1.

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

The InChIKey is CNVPDKUXRXYBOZ-XWGVYQGASA-N. The full InChI is InChI=1S/C31H26F3N3O5/c1-41-29(39)24-21(17-8-4-3-5-9-17)15-22-25(27(24)38)23(18-10-7-13-36-16-18)26(30(40)42-2)28(35)37(22)20-12-6-11-19(14-20)31(32,33)34/h3-14,16,21,23-24H,15,35H2,1-2H3/t21-,23-,24-/m0/s1.

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

dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 577.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98064625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).