2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid

C27H38N3O4P — CID 126704612

About 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid

2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid (PubChem CID 126704612) has the molecular formula C27H38N3O4P and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
• PubChem CID: 126704612
• Molecular Formula: C27H38N3O4P
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.26
• IUPAC Name: 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
• SMILES: O=c1c(CCP(=O)(O)O)nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C27H38N3O4P/c31-27-25(11-12-35(32,33)34)28-24-9-1-2-10-26(24)30(27)23-16-20-7-4-8-21(17-23)29(20)22-14-18-5-3-6-19(13-18)15-22/h1-2,9-10,18-23H,3-8,11-17H2,(H2,32,33,34)/t18-,19+,20-,21+,22?,23?
• InChIKey: BWDLQLJHBHRTPO-HPSKKDDCSA-N
• XLogP: 4.64
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid (CID 126704612) is 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid is O=c1c(CCP(=O)(O)O)nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.

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

The InChIKey is BWDLQLJHBHRTPO-HPSKKDDCSA-N. The full InChI is InChI=1S/C27H38N3O4P/c31-27-25(11-12-35(32,33)34)28-24-9-1-2-10-26(24)30(27)23-16-20-7-4-8-21(17-23)29(20)22-14-18-5-3-6-19(13-18)15-22/h1-2,9-10,18-23H,3-8,11-17H2,(H2,32,33,34)/t18-,19+,20-,21+,22?,23?.

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

2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid has a molecular weight of 499.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid is sourced from PubChem (CID 126704612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).