2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid

C30H44N3O4P — CID 126704576

IUPAC2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@@H](N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](n3c(=O)c(CCP(=O)(O)O)nc5ccccc53)C4)C2)C[C@@H]1C
InChIInChI=1S/C30H44N3O4P/c1-18-8-9-23-16-25(17-29(18)32(23)24-14-21-12-19(2)20(3)22(13-21)15-24)33-28-7-5-4-6-26(28)31-27(30(33)34)10-11-38(35,36)37/h4-7,18-25,29H,8-17H2,1-3H3,(H2,35,36,37)/t18-,19-,20-,21-,22+,23+,24+,25-,29+/m0/s1
InChIKeyOKNOVBZKZVBJKQ-LEARCHOSSA-N
MW541.67 g/mol
LogP5.38
Rot. Bonds5

About 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid

2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid (PubChem CID 126704576) has the molecular formula C30H44N3O4P and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
PubChem CID126704576
Molecular FormulaC30H44N3O4P
Molecular Weight541.67 g/mol
Exact Mass541.31
IUPAC Name2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@@H](N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](n3c(=O)c(CCP(=O)(O)O)nc5ccccc53)C4)C2)C[C@@H]1C
InChIInChI=1S/C30H44N3O4P/c1-18-8-9-23-16-25(17-29(18)32(23)24-14-21-12-19(2)20(3)22(13-21)15-24)33-28-7-5-4-6-26(28)31-27(30(33)34)10-11-38(35,36)37/h4-7,18-25,29H,8-17H2,1-3H3,(H2,35,36,37)/t18-,19-,20-,21-,22+,23+,24+,25-,29+/m0/s1
InChIKeyOKNOVBZKZVBJKQ-LEARCHOSSA-N
XLogP5.38
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid
CID 123210140
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid
CID 126703756
2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid
CID 126704613
(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 152923093
methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 140646019
2-[(2R)-2-[1-[(1R,3S,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 126703758
2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
CID 126703776
1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 123268978
1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
CID 123930468
ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid (CID 126704576) is 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid is C[C@@H]1[C@@H]2C[C@@H](C[C@@H](N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](n3c(=O)c(CCP(=O)(O)O)nc5ccccc53)C4)C2)C[C@@H]1C.
What is the InChIKey of 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid?
The InChIKey is OKNOVBZKZVBJKQ-LEARCHOSSA-N. The full InChI is InChI=1S/C30H44N3O4P/c1-18-8-9-23-16-25(17-29(18)32(23)24-14-21-12-19(2)20(3)22(13-21)15-24)33-28-7-5-4-6-26(28)31-27(30(33)34)10-11-38(35,36)37/h4-7,18-25,29H,8-17H2,1-3H3,(H2,35,36,37)/t18-,19-,20-,21-,22+,23+,24+,25-,29+/m0/s1.
What are the key properties of 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid?
2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid has a molecular weight of 541.67 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S,5R,6S)-9-[(1S,3R,5R,6S,7S)-6,7-dimethyl-3-bicyclo[3.3.1]nonanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid is sourced from PubChem (CID 126704576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).