6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C17H19N3O — CID 58255447

IUPAC6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIInChI=1S/C17H19N3O/c1-2-15(19-8-6-18-11-19)14-9-12-3-4-16(21)20-7-5-13(10-14)17(12)20/h6,8-11,15H,2-5,7H2,1H3
InChIKeyJBKXXMSSWRLLLV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.72
Rot. Bonds3

About 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255447) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255447
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIInChI=1S/C17H19N3O/c1-2-15(19-8-6-18-11-19)14-9-12-3-4-16(21)20-7-5-13(10-14)17(12)20/h6,8-11,15H,2-5,7H2,1H3
InChIKeyJBKXXMSSWRLLLV-UHFFFAOYSA-N
XLogP2.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one 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 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255447) is 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CCC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1.
What is the InChIKey of 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is JBKXXMSSWRLLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-15(19-8-6-18-11-19)14-9-12-3-4-16(21)20-7-5-13(10-14)17(12)20/h6,8-11,15H,2-5,7H2,1H3.
What are the key properties of 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 281.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).