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

C21H22N2O2 — CID 3043546

IUPAC4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C21H22N2O2/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
InChIKeyGQJCJBSHXYEJOI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.11
Rot. Bonds3

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

4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3043546) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 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.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3043546
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C21H22N2O2/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
InChIKeyGQJCJBSHXYEJOI-UHFFFAOYSA-N
XLogP2.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.11
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'}

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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?
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 (CID 3043546) is 4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
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?
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 is CN(C)CC#CCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
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?
The InChIKey is GQJCJBSHXYEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/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.
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?
4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 334.42 g/mol, XLogP of 2.11, 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 is sourced from PubChem (CID 3043546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).