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

C25H29N3O2 — CID 129103311

IUPAC7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H29N3O2/c29-23(10-12-26-13-15-27(16-14-26)22-6-2-1-3-7-22)21-17-19-5-4-11-28-24(30)9-8-20(18-21)25(19)28/h1-3,6-7,17-18H,4-5,8-16H2
InChIKeyVAHYYZOSFBQFIL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.31
Rot. Bonds5

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

7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103311) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103311
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H29N3O2/c29-23(10-12-26-13-15-27(16-14-26)22-6-2-1-3-7-22)21-17-19-5-4-11-28-24(30)9-8-20(18-21)25(19)28/h1-3,6-7,17-18H,4-5,8-16H2
InChIKeyVAHYYZOSFBQFIL-UHFFFAOYSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103311) is 7-[3-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CCN1CCN(c2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is VAHYYZOSFBQFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-23(10-12-26-13-15-27(16-14-26)22-6-2-1-3-7-22)21-17-19-5-4-11-28-24(30)9-8-20(18-21)25(19)28/h1-3,6-7,17-18H,4-5,8-16H2.
What are the key properties of 7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 403.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).