[1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid

C32H45N4O3P — CID 126704807

About [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid

[1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid (PubChem CID 126704807) has the molecular formula C32H45N4O3P and a molecular weight of 564.71 g/mol. Its IUPAC name is [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid
• PubChem CID: 126704807
• Molecular Formula: C32H45N4O3P
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.32
• IUPAC Name: [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid
• SMILES: CP(=O)(O)C1=CCN(c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@@H]4CCC[C@@H](CC4)C3)c2=O)CC1
• InChI: InChI=1S/C32H45N4O3P/c1-40(38,39)28-14-16-34(17-15-28)31-32(37)36(30-11-3-2-10-29(30)33-31)27-20-24-8-5-9-25(21-27)35(24)26-18-22-6-4-7-23(19-26)13-12-22/h2-3,10-11,14,22-27H,4-9,12-13,15-21H2,1H3,(H,38,39)/t22-,23+,24-,25+,26?,27?
• InChIKey: MZSLOIMLRVOTCV-UKLUXLCMSA-N
• XLogP: 6.31
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid?

The IUPAC name of [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid (CID 126704807) is [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid.

What is the SMILES notation for [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid?

The canonical SMILES for [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid is CP(=O)(O)C1=CCN(c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@@H]4CCC[C@@H](CC4)C3)c2=O)CC1.

What is the InChIKey of [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid?

The InChIKey is MZSLOIMLRVOTCV-UKLUXLCMSA-N. The full InChI is InChI=1S/C32H45N4O3P/c1-40(38,39)28-14-16-34(17-15-28)31-32(37)36(30-11-3-2-10-29(30)33-31)27-20-24-8-5-9-25(21-27)35(24)26-18-22-6-4-7-23(19-26)13-12-22/h2-3,10-11,14,22-27H,4-9,12-13,15-21H2,1H3,(H,38,39)/t22-,23+,24-,25+,26?,27?.

What are the key properties of [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid?

[1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid has a molecular weight of 564.71 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(1R,5S)-9-[(1R,5S)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-methylphosphinic acid is sourced from PubChem (CID 126704807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).