(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

C24H25ClN4O3 — CID 91036092

About (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (PubChem CID 91036092) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

Molecular Properties

• Compound Name: (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• PubChem CID: 91036092
• Molecular Formula: C24H25ClN4O3
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.16
• IUPAC Name: (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• SMILES: COc1cc(C=C2O[C@@H](C)CN([C@H](C)c3ccc(Cl)nc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H25ClN4O3/c1-15-12-28(14-27-15)20-7-5-18(9-21(20)31-4)10-22-24(30)29(13-16(2)32-22)17(3)19-6-8-23(25)26-11-19/h5-12,14,16-17H,13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: XEBBKNJDNQXIEN-DLBZAZTESA-N
• XLogP: 4.59
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The IUPAC name of (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (CID 91036092) is (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

What is the SMILES notation for (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The canonical SMILES for (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is COc1cc(C=C2O[C@@H](C)CN([C@H](C)c3ccc(Cl)nc3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The InChIKey is XEBBKNJDNQXIEN-DLBZAZTESA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15-12-28(14-27-15)20-7-5-18(9-21(20)31-4)10-22-24(30)29(13-16(2)32-22)17(3)19-6-8-23(25)26-11-19/h5-12,14,16-17H,13H2,1-4H3/t16-,17+/m0/s1.

What are the key properties of (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one has a molecular weight of 452.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is sourced from PubChem (CID 91036092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).