(3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C54H58N6O6 — CID 161389330

About (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 161389330) has the molecular formula C54H58N6O6 and a molecular weight of 887.09 g/mol. Its IUPAC name is (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

• Compound Name: (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• PubChem CID: 161389330
• Molecular Formula: C54H58N6O6
• Molecular Weight: 887.09 g/mol
• Exact Mass: 886.44
• IUPAC Name: (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• SMILES: COc1cc(/C=C2\CC[C@@H]3C[C@H](O)C[C@@H](c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3C[C@@H](O)C[C@H](c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C27H29N3O3/c2*1-18-16-29(17-28-18)24-11-8-19(13-26(24)33-2)12-21-9-10-22-14-23(31)15-25(30(22)27(21)32)20-6-4-3-5-7-20/h2*3-8,11-13,16-17,22-23,25,31H,9-10,14-15H2,1-2H3/b2*21-12+/t2*22-,23+,25+/m10/s1
• InChIKey: VSTSXPIKYAKCKU-PHEDSHMXSA-N
• XLogP: 8.92
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.09
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The IUPAC name of (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 161389330) is (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

What is the SMILES notation for (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The canonical SMILES for (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1cc(/C=C2\CC[C@@H]3C[C@H](O)C[C@@H](c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3C[C@@H](O)C[C@H](c4ccccc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The InChIKey is VSTSXPIKYAKCKU-PHEDSHMXSA-N. The full InChI is InChI=1S/2C27H29N3O3/c2*1-18-16-29(17-28-18)24-11-8-19(13-26(24)33-2)12-21-9-10-22-14-23(31)15-25(30(22)27(21)32)20-6-4-3-5-7-20/h2*3-8,11-13,16-17,22-23,25,31H,9-10,14-15H2,1-2H3/b2*21-12+/t2*22-,23+,25+/m10/s1.

What are the key properties of (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

(3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 887.09 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6S,8S,9aR)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one;(3E,6R,8R,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 161389330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).