4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate

C25H28N2O2 — CID 10916092

IUPAC4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
SMILESCC(=O)OCC#CCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C25H28N2O2/c1-20(28)29-19-7-6-14-26-15-17-27(18-16-26)25-23-10-4-2-8-21(23)12-13-22-9-3-5-11-24(22)25/h2-5,8-11,25H,12-19H2,1H3
InChIKeyFQXWKAVYRDFWGJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.06
Rot. Bonds3

About 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate

4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate (PubChem CID 10916092) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate.

Molecular Properties

Compound Name4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
PubChem CID10916092
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
SMILESCC(=O)OCC#CCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C25H28N2O2/c1-20(28)29-19-7-6-14-26-15-17-27(18-16-26)25-23-10-4-2-8-21(23)12-13-22-9-3-5-11-24(22)25/h2-5,8-11,25H,12-19H2,1H3
InChIKeyFQXWKAVYRDFWGJ-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate?
The IUPAC name of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate (CID 10916092) is 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate.
What is the SMILES notation for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate?
The canonical SMILES for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate is CC(=O)OCC#CCN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate?
The InChIKey is FQXWKAVYRDFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-20(28)29-19-7-6-14-26-15-17-27(18-16-26)25-23-10-4-2-8-21(23)12-13-22-9-3-5-11-24(22)25/h2-5,8-11,25H,12-19H2,1H3.
What are the key properties of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate?
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate has a molecular weight of 388.51 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate is sourced from PubChem (CID 10916092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).