6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C26H31N3O2 — CID 129103172

IUPAC6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
InChIInChI=1S/C26H31N3O2/c1-18-4-3-5-23(19(18)2)28-14-12-27(13-15-28)10-9-24(30)22-16-20-6-7-25(31)29-11-8-21(17-22)26(20)29/h3-5,16-17H,6-15H2,1-2H3
InChIKeyXNRHBZXLFAHYIW-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.53
Rot. Bonds5

About 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103172) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103172
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
InChIInChI=1S/C26H31N3O2/c1-18-4-3-5-23(19(18)2)28-14-12-27(13-15-28)10-9-24(30)22-16-20-6-7-25(31)29-11-8-21(17-22)26(20)29/h3-5,16-17H,6-15H2,1-2H3
InChIKeyXNRHBZXLFAHYIW-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-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-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103172) is 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C.
What is the InChIKey of 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is XNRHBZXLFAHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18-4-3-5-23(19(18)2)28-14-12-27(13-15-28)10-9-24(30)22-16-20-6-7-25(31)29-11-8-21(17-22)26(20)29/h3-5,16-17H,6-15H2,1-2H3.
What are the key properties of 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 417.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).