1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one

C31H47N4O4P — CID 123173138

About 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one

1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one (PubChem CID 123173138) has the molecular formula C31H47N4O4P and a molecular weight of 570.72 g/mol. Its IUPAC name is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one.

Molecular Properties

• Compound Name: 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one
• PubChem CID: 123173138
• Molecular Formula: C31H47N4O4P
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.33
• IUPAC Name: 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one
• SMILES: CCOP(=O)(CCNc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)OCC
• InChI: InChI=1S/C31H47N4O4P/c1-3-38-40(37,39-4-2)16-15-32-30-31(36)35(29-14-6-5-13-28(29)33-30)27-20-24-11-8-12-25(21-27)34(24)26-18-22-9-7-10-23(17-22)19-26/h5-6,13-14,22-27H,3-4,7-12,15-21H2,1-2H3,(H,32,33)
• InChIKey: SQXCHTNCWSACLJ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?

The IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one (CID 123173138) is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one.

What is the SMILES notation for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?

The canonical SMILES for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one is CCOP(=O)(CCNc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)OCC.

What is the InChIKey of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?

The InChIKey is SQXCHTNCWSACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N4O4P/c1-3-38-40(37,39-4-2)16-15-32-30-31(36)35(29-14-6-5-13-28(29)33-30)27-20-24-11-8-12-25(21-27)34(24)26-18-22-9-7-10-23(17-22)19-26/h5-6,13-14,22-27H,3-4,7-12,15-21H2,1-2H3,(H,32,33).

What are the key properties of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?

1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one has a molecular weight of 570.72 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one is sourced from PubChem (CID 123173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).