(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid

C27H25F3N4O4 — CID 69069811

About (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid

(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 69069811) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid
• PubChem CID: 69069811
• Molecular Formula: C27H25F3N4O4
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.18
• IUPAC Name: (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid
• SMILES: COc1cc(C=C2CC[C@@H]3CN(C(=O)O)C[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H25F3N4O4/c1-15-11-33(14-31-15)22-6-3-16(8-24(22)38-2)7-17-4-5-19-12-32(27(36)37)13-23(34(19)26(17)35)18-9-20(28)25(30)21(29)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3,(H,36,37)/t19-,23-/m1/s1
• InChIKey: ZXLSFZXICZFDEU-AUSIDOKSSA-N
• XLogP: 4.72
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid?

The IUPAC name of (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid (CID 69069811) is (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid.

What is the SMILES notation for (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid?

The canonical SMILES for (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid is COc1cc(C=C2CC[C@@H]3CN(C(=O)O)C[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid?

The InChIKey is ZXLSFZXICZFDEU-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-15-11-33(14-31-15)22-6-3-16(8-24(22)38-2)7-17-4-5-19-12-32(27(36)37)13-23(34(19)26(17)35)18-9-20(28)25(30)21(29)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3,(H,36,37)/t19-,23-/m1/s1.

What are the key properties of (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid?

(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 526.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 69069811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).