4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride

C21H23ClN2O2 — CID 3043545

IUPAC4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
SMILESCN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.Cl
InChIInChI=1S/C21H22N2O2.ClH/c1-22(2)12-4-3-5-14-6-10-17(11-7-14)23-20(24)18-15-8-9-16(13-15)19(18)21(23)25;/h6-11,15-16,18-19H,5,12-13H2,1-2H3;1H
InChIKeyITYBVCOUKZJWTM-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.53
Rot. Bonds3

About 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride

4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride (PubChem CID 3043545) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
PubChem CID3043545
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
SMILESCN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.Cl
InChIInChI=1S/C21H22N2O2.ClH/c1-22(2)12-4-3-5-14-6-10-17(11-7-14)23-20(24)18-15-8-9-16(13-15)19(18)21(23)25;/h6-11,15-16,18-19H,5,12-13H2,1-2H3;1H
InChIKeyITYBVCOUKZJWTM-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;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 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The IUPAC name of 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride (CID 3043545) is 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride.
What is the SMILES notation for 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The canonical SMILES for 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride is CN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.Cl.
What is the InChIKey of 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
The InChIKey is ITYBVCOUKZJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.ClH/c1-22(2)12-4-3-5-14-6-10-17(11-7-14)23-20(24)18-15-8-9-16(13-15)19(18)21(23)25;/h6-11,15-16,18-19H,5,12-13H2,1-2H3;1H.
What are the key properties of 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride?
4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride is sourced from PubChem (CID 3043545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).