(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane

C15H19Cl2NO — CID 70691872

IUPAC(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
SMILESCOCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-14-8-18-9-15(14,13(14)5-6-19-2)10-3-4-11(16)12(17)7-10/h3-4,7,13,18H,5-6,8-9H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyCIVPMJLKYXGWQT-KKUMJFAQSA-N
MW300.23 g/mol
LogP3.51
Rot. Bonds4

About (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 70691872) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID70691872
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
SMILESCOCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-14-8-18-9-15(14,13(14)5-6-19-2)10-3-4-11(16)12(17)7-10/h3-4,7,13,18H,5-6,8-9H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyCIVPMJLKYXGWQT-KKUMJFAQSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane 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,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane (CID 70691872) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane is COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is CIVPMJLKYXGWQT-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-14-8-18-9-15(14,13(14)5-6-19-2)10-3-4-11(16)12(17)7-10/h3-4,7,13,18H,5-6,8-9H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 300.23 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70691872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).