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

C52H54N6O8 — CID 158808673

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

(3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 158808673) has the molecular formula C52H54N6O8 and a molecular weight of 891.04 g/mol. Its IUPAC name is (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 158808673
• Molecular Formula: C52H54N6O8
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.40
• IUPAC Name: (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H]3c4ccccc4OC[C@@H]3O)C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN([C@H]3c4ccccc4OC[C@H]3O)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C26H27N3O4/c2*1-17-14-28(16-27-17)21-10-9-18(13-24(21)32-2)12-19-6-5-11-29(26(19)31)25-20-7-3-4-8-23(20)33-15-22(25)30/h2*3-4,7-10,12-14,16,22,25,30H,5-6,11,15H2,1-2H3/b2*19-12+/t2*22-,25+/m10/s1
• InChIKey: IUKBJYLWZYPKEP-CEKHBNJZSA-N
• XLogP: 7.38
• TPSA: 153.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 158808673) is (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H]3c4ccccc4OC[C@@H]3O)C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN([C@H]3c4ccccc4OC[C@H]3O)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is IUKBJYLWZYPKEP-CEKHBNJZSA-N. The full InChI is InChI=1S/2C26H27N3O4/c2*1-17-14-28(16-27-17)21-10-9-18(13-24(21)32-2)12-19-6-5-11-29(26(19)31)25-20-7-3-4-8-23(20)33-15-22(25)30/h2*3-4,7-10,12-14,16,22,25,30H,5-6,11,15H2,1-2H3/b2*19-12+/t2*22-,25+/m10/s1.

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

(3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 891.04 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(3R,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 158808673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).