1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten

C26H42N3O7W- — CID 164773750

About 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten

1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten (PubChem CID 164773750) has the molecular formula C26H42N3O7W- and a molecular weight of 692.48 g/mol. Its IUPAC name is 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten.

Molecular Properties

• Compound Name: 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
• PubChem CID: 164773750
• Molecular Formula: C26H42N3O7W-
• Molecular Weight: 692.48 g/mol
• Exact Mass: 692.25
• IUPAC Name: 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
• SMILES: O=C(Cc1ccc(OCCCC2CC[N-]CC2)cc1)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.[W]
• InChI: InChI=1S/C26H42N3O7.W/c30-17-23(32)26(35)25(34)22(31)14-28-13-20-15-29(16-20)24(33)12-19-3-5-21(6-4-19)36-11-1-2-18-7-9-27-10-8-18;/h3-6,18,20,22-23,25-26,28,30-32,34-35H,1-2,7-17H2;/q-1;/t22-,23+,25+,26+;/m0./s1
• InChIKey: WBZBCGCOVQCSGS-DUSMGPJASA-N
• XLogP: -0.35
• TPSA: 156.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.48
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten?

The IUPAC name of 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten (CID 164773750) is 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten.

What is the SMILES notation for 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten?

The canonical SMILES for 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten is O=C(Cc1ccc(OCCCC2CC[N-]CC2)cc1)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.[W].

What is the InChIKey of 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten?

The InChIKey is WBZBCGCOVQCSGS-DUSMGPJASA-N. The full InChI is InChI=1S/C26H42N3O7.W/c30-17-23(32)26(35)25(34)22(31)14-28-13-20-15-29(16-20)24(33)12-19-3-5-21(6-4-19)36-11-1-2-18-7-9-27-10-8-18;/h3-6,18,20,22-23,25-26,28,30-32,34-35H,1-2,7-17H2;/q-1;/t22-,23+,25+,26+;/m0./s1.

What are the key properties of 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten?

1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten has a molecular weight of 692.48 g/mol, XLogP of -0.35, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten is sourced from PubChem (CID 164773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).