(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one

C26H29N3O2 — CID 59170902

About (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one (PubChem CID 59170902) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one
• PubChem CID: 59170902
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H](C)c3cccc(C)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H29N3O2/c1-18-7-5-8-22(13-18)20(3)29-12-6-9-23(26(29)30)14-21-10-11-24(25(15-21)31-4)28-16-19(2)27-17-28/h5,7-8,10-11,13-17,20H,6,9,12H2,1-4H3/b23-14+/t20-/m0/s1
• InChIKey: VKNGZMPKJSNSCK-BTVXTAIASA-N
• XLogP: 5.26
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one?

The IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one (CID 59170902) is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one.

What is the SMILES notation for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one?

The canonical SMILES for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3cccc(C)c3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one?

The InChIKey is VKNGZMPKJSNSCK-BTVXTAIASA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-7-5-8-22(13-18)20(3)29-12-6-9-23(26(29)30)14-21-10-11-24(25(15-21)31-4)28-16-19(2)27-17-28/h5,7-8,10-11,13-17,20H,6,9,12H2,1-4H3/b23-14+/t20-/m0/s1.

What are the key properties of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one?

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one has a molecular weight of 415.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one is sourced from PubChem (CID 59170902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).