(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C28H31N3O3 — CID 69072979

About (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 69072979) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

• Compound Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• PubChem CID: 69072979
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• SMILES: COc1ccc(C2CCCC3CC/C(=C\c4ccc(-n5cnc(C)c5)c(OC)c4)C(=O)N32)cc1
• InChI: InChI=1S/C28H31N3O3/c1-19-17-30(18-29-19)26-14-7-20(16-27(26)34-3)15-22-8-11-23-5-4-6-25(31(23)28(22)32)21-9-12-24(33-2)13-10-21/h7,9-10,12-18,23,25H,4-6,8,11H2,1-3H3/b22-15+
• InChIKey: ZZCHSWFXYATGOH-PXLXIMEGSA-N
• XLogP: 5.50
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 69072979) is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

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

The canonical SMILES for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1ccc(C2CCCC3CC/C(=C\c4ccc(-n5cnc(C)c5)c(OC)c4)C(=O)N32)cc1.

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

The InChIKey is ZZCHSWFXYATGOH-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-17-30(18-29-19)26-14-7-20(16-27(26)34-3)15-22-8-11-23-5-4-6-25(31(23)28(22)32)21-9-12-24(33-2)13-10-21/h7,9-10,12-18,23,25H,4-6,8,11H2,1-3H3/b22-15+.

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

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 457.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 69072979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).