7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C25H27Cl2N3O2 — CID 129103406

IUPAC7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H27Cl2N3O2/c26-20-4-1-5-21(24(20)27)29-13-11-28(12-14-29)10-8-22(31)19-15-17-3-2-9-30-23(32)7-6-18(16-19)25(17)30/h1,4-5,15-16H,2-3,6-14H2
InChIKeyFOEQJLVTQLQGHR-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.61
Rot. Bonds5

About 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103406) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103406
Molecular FormulaC25H27Cl2N3O2
Molecular Weight472.42 g/mol
Exact Mass471.15
IUPAC Name7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H27Cl2N3O2/c26-20-4-1-5-21(24(20)27)29-13-11-28(12-14-29)10-8-22(31)19-15-17-3-2-9-30-23(32)7-6-18(16-19)25(17)30/h1,4-5,15-16H,2-3,6-14H2
InChIKeyFOEQJLVTQLQGHR-UHFFFAOYSA-N
XLogP4.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-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 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103406) is 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is FOEQJLVTQLQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O2/c26-20-4-1-5-21(24(20)27)29-13-11-28(12-14-29)10-8-22(31)19-15-17-3-2-9-30-23(32)7-6-18(16-19)25(17)30/h1,4-5,15-16H,2-3,6-14H2.
What are the key properties of 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 472.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).