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

C24H30N2O — CID 54582285

IUPAC(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1C)N(C)[C@@H]2c1ccccc1C
InChIInChI=1S/C24H30N2O/c1-16-10-5-7-12-18(16)23-20-14-9-15-21(22(20)25-27-4)24(26(23)3)19-13-8-6-11-17(19)2/h5-8,10-13,20-21,23-24H,9,14-15H2,1-4H3/b25-22-/t20-,21+,23-,24+/m0/s1
InChIKeyKUFZPJLVXRENOA-RRSMGJTQSA-N
MW362.52 g/mol
LogP5.45
Rot. Bonds3

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

(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 54582285) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID54582285
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1C)N(C)[C@@H]2c1ccccc1C
InChIInChI=1S/C24H30N2O/c1-16-10-5-7-12-18(16)23-20-14-9-15-21(22(20)25-27-4)24(26(23)3)19-13-8-6-11-17(19)2/h5-8,10-13,20-21,23-24H,9,14-15H2,1-4H3/b25-22-/t20-,21+,23-,24+/m0/s1
InChIKeyKUFZPJLVXRENOA-RRSMGJTQSA-N
XLogP5.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.45
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-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine (CID 54582285) is (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine is CO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1C)N(C)[C@@H]2c1ccccc1C.
What is the InChIKey of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is KUFZPJLVXRENOA-RRSMGJTQSA-N. The full InChI is InChI=1S/C24H30N2O/c1-16-10-5-7-12-18(16)23-20-14-9-15-21(22(20)25-27-4)24(26(23)3)19-13-8-6-11-17(19)2/h5-8,10-13,20-21,23-24H,9,14-15H2,1-4H3/b25-22-/t20-,21+,23-,24+/m0/s1.
What are the key properties of (1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine?
(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 362.52 g/mol, XLogP of 5.45, 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-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 54582285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).