3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one

C30H34N4O3 — CID 91507206

About 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one

3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one (PubChem CID 91507206) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
• PubChem CID: 91507206
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN([C@H]3CCc4cc(N5CCOCC5)ccc43)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C30H34N4O3/c1-21-19-33(20-31-21)28-9-5-22(17-29(28)36-2)16-24-4-3-11-34(30(24)35)27-10-6-23-18-25(7-8-26(23)27)32-12-14-37-15-13-32/h5,7-9,16-20,27H,3-4,6,10-15H2,1-2H3/t27-/m0/s1
• InChIKey: IVUSTGZWYYKJHT-MHZLTWQESA-N
• XLogP: 4.72
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one (CID 91507206) is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one.

What is the SMILES notation for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The canonical SMILES for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one is COc1cc(C=C2CCCN([C@H]3CCc4cc(N5CCOCC5)ccc43)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The InChIKey is IVUSTGZWYYKJHT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-19-33(20-31-21)28-9-5-22(17-29(28)36-2)16-24-4-3-11-34(30(24)35)27-10-6-23-18-25(7-8-26(23)27)32-12-14-37-15-13-32/h5,7-9,16-20,27H,3-4,6,10-15H2,1-2H3/t27-/m0/s1.

What are the key properties of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one has a molecular weight of 498.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one is sourced from PubChem (CID 91507206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).