2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid

C28H43N4O3P — CID 137146769

About 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid

2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid (PubChem CID 137146769) has the molecular formula C28H43N4O3P and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid
• PubChem CID: 137146769
• Molecular Formula: C28H43N4O3P
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.31
• IUPAC Name: 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid
• SMILES: CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(N3C/C(=N/CCP(=O)(O)O)Nc5ccccc53)C4)C[C@H](C1)C2
• InChI: InChI=1S/C28H43N4O3P/c1-19-11-20-13-21(12-19)15-25(14-20)32-22-5-4-6-23(32)17-24(16-22)31-18-28(29-9-10-36(33,34)35)30-26-7-2-3-8-27(26)31/h2-3,7-8,19-25H,4-6,9-18H2,1H3,(H,29,30)(H2,33,34,35)/t19?,20-,21+,22-,23+,24?,25?
• InChIKey: SPKHXGMUOYZZEF-GVWADNJRSA-N
• XLogP: 5.09
• TPSA: 88.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid?

The IUPAC name of 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid (CID 137146769) is 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid.

What is the SMILES notation for 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid?

The canonical SMILES for 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid is CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(N3C/C(=N/CCP(=O)(O)O)Nc5ccccc53)C4)C[C@H](C1)C2.

What is the InChIKey of 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid?

The InChIKey is SPKHXGMUOYZZEF-GVWADNJRSA-N. The full InChI is InChI=1S/C28H43N4O3P/c1-19-11-20-13-21(12-19)15-25(14-20)32-22-5-4-6-23(32)17-24(16-22)31-18-28(29-9-10-36(33,34)35)30-26-7-2-3-8-27(26)31/h2-3,7-8,19-25H,4-6,9-18H2,1H3,(H,29,30)(H2,33,34,35)/t19?,20-,21+,22-,23+,24?,25?.

What are the key properties of 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid?

2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid has a molecular weight of 514.65 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-dihydroquinoxalin-2-ylidene]amino]ethylphosphonic acid is sourced from PubChem (CID 137146769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).