3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol

C17H20Cl2N2O2 — CID 87885540

IUPAC3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol
SMILESCON=CCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2
InChIInChI=1S/C17H20Cl2N2O2/c1-23-20-6-2-3-12-13(8-11-9-16(22)17(12)21-11)10-4-5-14(18)15(19)7-10/h4-7,11,16-17,21-22H,2-3,8-9H2,1H3
InChIKeyGLNGZUIIALQIFA-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.65
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol

3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 87885540) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol
PubChem CID87885540
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Name3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol
SMILESCON=CCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2
InChIInChI=1S/C17H20Cl2N2O2/c1-23-20-6-2-3-12-13(8-11-9-16(22)17(12)21-11)10-4-5-14(18)15(19)7-10/h4-7,11,16-17,21-22H,2-3,8-9H2,1H3
InChIKeyGLNGZUIIALQIFA-UHFFFAOYSA-N
XLogP3.65
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol (CID 87885540) is 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol is CON=CCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)C1N2.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is GLNGZUIIALQIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-23-20-6-2-3-12-13(8-11-9-16(22)17(12)21-11)10-4-5-14(18)15(19)7-10/h4-7,11,16-17,21-22H,2-3,8-9H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol?
3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 355.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 87885540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).