4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile

C57H75N8O6P — CID 162025143

About 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile

4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile (PubChem CID 162025143) has the molecular formula C57H75N8O6P and a molecular weight of 999.25 g/mol. Its IUPAC name is 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile.

Molecular Properties

• Compound Name: 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile
• PubChem CID: 162025143
• Molecular Formula: C57H75N8O6P
• Molecular Weight: 999.25 g/mol
• Exact Mass: 998.55
• IUPAC Name: 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile
• SMILES: CCOCC.N#CP=O.N#Cc1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C26H32N4O.C26H33N3O3.C4H10O.CNOP/c27-16-24-26(31)30(25-10-2-1-9-23(25)28-24)22-14-19-7-4-8-20(15-22)29(19)21-12-17-5-3-6-18(11-17)13-21;30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;1-3-5-4-2;2-1-4-3/h1-2,9-10,17-22H,3-8,11-15H2;1-2,9-10,16-21H,3-8,11-15H2,(H,31,32);3-4H2,1-2H3;/t17?,18?,19-,20+,21?,22?;16?,17?,18-,19+,20?,21?
• InChIKey: YVGSSJVFPKFJKY-LKPOKZDYSA-N
• XLogP: 11.22
• TPSA: 187.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.25
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile?

The IUPAC name of 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile (CID 162025143) is 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile.

What is the SMILES notation for 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile?

The canonical SMILES for 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile is CCOCC.N#CP=O.N#Cc1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile?

The InChIKey is YVGSSJVFPKFJKY-LKPOKZDYSA-N. The full InChI is InChI=1S/C26H32N4O.C26H33N3O3.C4H10O.CNOP/c27-16-24-26(31)30(25-10-2-1-9-23(25)28-24)22-14-19-7-4-8-20(15-22)29(19)21-12-17-5-3-6-18(11-17)13-21;30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;1-3-5-4-2;2-1-4-3/h1-2,9-10,17-22H,3-8,11-15H2;1-2,9-10,16-21H,3-8,11-15H2,(H,31,32);3-4H2,1-2H3;/t17?,18?,19-,20+,21?,22?;16?,17?,18-,19+,20?,21?;;.

What are the key properties of 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile?

4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile has a molecular weight of 999.25 g/mol, XLogP of 11.22, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile is sourced from PubChem (CID 162025143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).