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

C26H27N3O3 — CID 70796691

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

(3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 70796691) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 70796691
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@H]3CCc4cc(O)ccc43)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27N3O3/c1-17-15-28(16-27-17)24-9-5-18(13-25(24)32-2)12-20-4-3-11-29(26(20)31)23-10-6-19-14-21(30)7-8-22(19)23/h5,7-9,12-16,23,30H,3-4,6,10-11H2,1-2H3/b20-12+/t23-/m0/s1
• InChIKey: VTPAGPBTHQRBFW-AGIMELGASA-N
• XLogP: 4.59
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
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)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 70796691) is (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

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

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

The InChIKey is VTPAGPBTHQRBFW-AGIMELGASA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-15-28(16-27-17)24-9-5-18(13-25(24)32-2)12-20-4-3-11-29(26(20)31)23-10-6-19-14-21(30)7-8-22(19)23/h5,7-9,12-16,23,30H,3-4,6,10-11H2,1-2H3/b20-12+/t23-/m0/s1.

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

(3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 429.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 70796691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).