8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C30H42N3O4+ — CID 135138913

About 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 135138913) has the molecular formula C30H42N3O4+ and a molecular weight of 508.68 g/mol. Its IUPAC name is 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 135138913
• Molecular Formula: C30H42N3O4+
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.32
• IUPAC Name: 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: CC(C)(Cc1ccc(OCCC[N+]23CCC(CC2)CC3)cc1)NCCc1cc(O)cc2c1OCC(=O)N2
• InChI: InChI=1S/C30H41N3O4/c1-30(2,31-12-8-24-18-25(34)19-27-29(24)37-21-28(35)32-27)20-23-4-6-26(7-5-23)36-17-3-13-33-14-9-22(10-15-33)11-16-33/h4-7,18-19,22,31H,3,8-17,20-21H2,1-2H3,(H-,32,34,35)/p+1
• InChIKey: LEJXZGSXPZOLRB-UHFFFAOYSA-O
• XLogP: 4.28
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 135138913) is 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is CC(C)(Cc1ccc(OCCC[N+]23CCC(CC2)CC3)cc1)NCCc1cc(O)cc2c1OCC(=O)N2.

What is the InChIKey of 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The InChIKey is LEJXZGSXPZOLRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41N3O4/c1-30(2,31-12-8-24-18-25(34)19-27-29(24)37-21-28(35)32-27)20-23-4-6-26(7-5-23)36-17-3-13-33-14-9-22(10-15-33)11-16-33/h4-7,18-19,22,31H,3,8-17,20-21H2,1-2H3,(H-,32,34,35)/p+1.

What are the key properties of 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 508.68 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135138913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).