3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one

C28H26N2O — CID 54133456

IUPAC3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C28H26N2O/c31-27(17-14-22-8-2-1-3-9-22)29-18-20-30(21-19-29)28-25-12-6-4-10-23(25)15-16-24-11-5-7-13-26(24)28/h1-17,28H,18-21H2
InChIKeyNVZPUEOWJNOEMD-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.12
Rot. Bonds3

About 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one

3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 54133456) has the molecular formula C28H26N2O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID54133456
Molecular FormulaC28H26N2O
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C28H26N2O/c31-27(17-14-22-8-2-1-3-9-22)29-18-20-30(21-19-29)28-25-12-6-4-10-23(25)15-16-24-11-5-7-13-26(24)28/h1-17,28H,18-21H2
InChIKeyNVZPUEOWJNOEMD-UHFFFAOYSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one (CID 54133456) is 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCN(C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NVZPUEOWJNOEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O/c31-27(17-14-22-8-2-1-3-9-22)29-18-20-30(21-19-29)28-25-12-6-4-10-23(25)15-16-24-11-5-7-13-26(24)28/h1-17,28H,18-21H2.
What are the key properties of 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one?
3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 406.53 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 54133456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).