(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine

C22H26N2O — CID 54586140

IUPAC(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N(C)[C@@H]2c1ccccc1
InChIInChI=1S/C22H26N2O/c1-24-21(16-10-5-3-6-11-16)18-14-9-15-19(20(18)23-25-2)22(24)17-12-7-4-8-13-17/h3-8,10-13,18-19,21-22H,9,14-15H2,1-2H3/b23-20-/t18-,19+,21-,22+/m0/s1
InChIKeyFOCXOVHRAHEWAM-UXIGCNRKSA-N
MW334.46 g/mol
LogP4.83
Rot. Bonds3

About (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine

(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 54586140) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID54586140
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N(C)[C@@H]2c1ccccc1
InChIInChI=1S/C22H26N2O/c1-24-21(16-10-5-3-6-11-16)18-14-9-15-19(20(18)23-25-2)22(24)17-12-7-4-8-13-17/h3-8,10-13,18-19,21-22H,9,14-15H2,1-2H3/b23-20-/t18-,19+,21-,22+/m0/s1
InChIKeyFOCXOVHRAHEWAM-UXIGCNRKSA-N
XLogP4.83
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine with MolForge

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Related Compounds

[(1S,2R,4R,5R)-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydrazine
CID 40540984
[(1R,2R,4S,5R)-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydrazine
CID 50935450
(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine
CID 54584216
3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one;hydrochloride
CID 24833924
(2-methylcyclopentyl)benzene
CID 12600454
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
CID 135048454
CID 135048454
(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618847
(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
N-[(2-bromophenyl)methoxy]-1-methyl-2,6-diphenylpiperidin-4-imine
CID 11561448

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine (CID 54586140) is (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine is CO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N(C)[C@@H]2c1ccccc1.
What is the InChIKey of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is FOCXOVHRAHEWAM-UXIGCNRKSA-N. The full InChI is InChI=1S/C22H26N2O/c1-24-21(16-10-5-3-6-11-16)18-14-9-15-19(20(18)23-25-2)22(24)17-12-7-4-8-13-17/h3-8,10-13,18-19,21-22H,9,14-15H2,1-2H3/b23-20-/t18-,19+,21-,22+/m0/s1.
What are the key properties of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine?
(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 334.46 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 54586140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).