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

C27H33N3O2 — CID 129103399

IUPAC7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIInChI=1S/C27H33N3O2/c1-19-5-3-7-24(20(19)2)29-15-13-28(14-16-29)12-10-25(31)23-17-21-6-4-11-30-26(32)9-8-22(18-23)27(21)30/h3,5,7,17-18H,4,6,8-16H2,1-2H3
InChIKeyRZMKVGLUNCALDS-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.92
Rot. Bonds5

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

7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103399) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 7-[3-[4-(2,3-dimethylphenyl)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-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103399
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIInChI=1S/C27H33N3O2/c1-19-5-3-7-24(20(19)2)29-15-13-28(14-16-29)12-10-25(31)23-17-21-6-4-11-30-26(32)9-8-22(18-23)27(21)30/h3,5,7,17-18H,4,6,8-16H2,1-2H3
InChIKeyRZMKVGLUNCALDS-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-[4-(2,3-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103399) is 7-[3-[4-(2,3-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C.
What is the InChIKey of 7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is RZMKVGLUNCALDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-5-3-7-24(20(19)2)29-15-13-28(14-16-29)12-10-25(31)23-17-21-6-4-11-30-26(32)9-8-22(18-23)27(21)30/h3,5,7,17-18H,4,6,8-16H2,1-2H3.
What are the key properties of 7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 431.58 g/mol, XLogP of 3.92, 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-dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).