methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride

C25H30ClNO2 — CID 45262236

IUPACmethyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride
SMILESCOC(=O)CC1=C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-26-23-15-20(13-18-9-5-3-6-10-18)22(17-25(27)28-2)24(26)16-21(23)14-19-11-7-4-8-12-19;/h3-12,21,23-24H,13-17H2,1-2H3;1H
InChIKeyBSKDJQHSXYSZAX-UHFFFAOYSA-N
MW411.97 g/mol
LogP4.85
Rot. Bonds6

About methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride

methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride (PubChem CID 45262236) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride
PubChem CID45262236
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Namemethyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride
SMILESCOC(=O)CC1=C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-26-23-15-20(13-18-9-5-3-6-10-18)22(17-25(27)28-2)24(26)16-21(23)14-19-11-7-4-8-12-19;/h3-12,21,23-24H,13-17H2,1-2H3;1H
InChIKeyBSKDJQHSXYSZAX-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride 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 methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride (CID 45262236) is methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride is COC(=O)CC1=C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C.Cl.
What is the InChIKey of methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride?
The InChIKey is BSKDJQHSXYSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2.ClH/c1-26-23-15-20(13-18-9-5-3-6-10-18)22(17-25(27)28-2)24(26)16-21(23)14-19-11-7-4-8-12-19;/h3-12,21,23-24H,13-17H2,1-2H3;1H.
What are the key properties of methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride?
methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)acetate;hydrochloride is sourced from PubChem (CID 45262236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).