3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione

C17H24N2O2 — CID 27963

IUPAC3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
SMILESCN(C)CCCC1=CCC23CC=CCC2(C1)C(=O)NC3=O
InChIInChI=1S/C17H24N2O2/c1-19(2)11-5-6-13-7-10-16-8-3-4-9-17(16,12-13)15(21)18-14(16)20/h3-4,7H,5-6,8-12H2,1-2H3,(H,18,20,21)
InChIKeyKLZOZRRRHRHLAU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.03
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione

3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione (PubChem CID 27963) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
PubChem CID27963
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
SMILESCN(C)CCCC1=CCC23CC=CCC2(C1)C(=O)NC3=O
InChIInChI=1S/C17H24N2O2/c1-19(2)11-5-6-13-7-10-16-8-3-4-9-17(16,12-13)15(21)18-14(16)20/h3-4,7H,5-6,8-12H2,1-2H3,(H,18,20,21)
InChIKeyKLZOZRRRHRHLAU-UHFFFAOYSA-N
XLogP2.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione (CID 27963) is 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione is CN(C)CCCC1=CCC23CC=CCC2(C1)C(=O)NC3=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The InChIKey is KLZOZRRRHRHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19(2)11-5-6-13-7-10-16-8-3-4-9-17(16,12-13)15(21)18-14(16)20/h3-4,7H,5-6,8-12H2,1-2H3,(H,18,20,21).
What are the key properties of 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione has a molecular weight of 288.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione is sourced from PubChem (CID 27963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).