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

C22H24Cl2N2O — CID 54584216

IUPAC(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O/c1-26-21(14-8-3-5-12-18(14)23)16-10-7-11-17(20(16)25-27-2)22(26)15-9-4-6-13-19(15)24/h3-6,8-9,12-13,16-17,21-22H,7,10-11H2,1-2H3/b25-20-/t16-,17+,21-,22+/m0/s1
InChIKeyFOHLMNPQRSAXOG-UWBRFDQESA-N
MW403.35 g/mol
LogP6.14
Rot. Bonds3

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

(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 54584216) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID54584216
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O/c1-26-21(14-8-3-5-12-18(14)23)16-10-7-11-17(20(16)25-27-2)22(26)15-9-4-6-13-19(15)24/h3-6,8-9,12-13,16-17,21-22H,7,10-11H2,1-2H3/b25-20-/t16-,17+,21-,22+/m0/s1
InChIKeyFOHLMNPQRSAXOG-UWBRFDQESA-N
XLogP6.14
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine (CID 54584216) is (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine is CO/N=C1\[C@H]2CCC[C@@H]1[C@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl.
What is the InChIKey of (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is FOHLMNPQRSAXOG-UWBRFDQESA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-26-21(14-8-3-5-12-18(14)23)16-10-7-11-17(20(16)25-27-2)22(26)15-9-4-6-13-19(15)24/h3-6,8-9,12-13,16-17,21-22H,7,10-11H2,1-2H3/b25-20-/t16-,17+,21-,22+/m0/s1.
What are the key properties of (1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine?
(1S,2S,4R,5R)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 403.35 g/mol, XLogP of 6.14, 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)-2,4-bis(2-chlorophenyl)-N-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 54584216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).