(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one

C36H54N4O6 — CID 157261544

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(=O)CCC2(C)C)CC1.CC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)CC1
InChIInChI=1S/C18H28N2O3.C18H26N2O3/c2*1-13-15(18(3,4)8-7-16(13)22)5-6-17(23)20-11-9-19(10-12-20)14(2)21/h5-6,16,22H,7-12H2,1-4H3;5-6H,7-12H2,1-4H3/b2*6-5+
InChIKeyAXNGVIGEGNDBPB-HBVWGTQWSA-N
MW638.85 g/mol
LogP3.67
Rot. Bonds4

About (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 157261544) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID157261544
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(=O)CCC2(C)C)CC1.CC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)CC1
InChIInChI=1S/C18H28N2O3.C18H26N2O3/c2*1-13-15(18(3,4)8-7-16(13)22)5-6-17(23)20-11-9-19(10-12-20)14(2)21/h5-6,16,22H,7-12H2,1-4H3;5-6H,7-12H2,1-4H3/b2*6-5+
InChIKeyAXNGVIGEGNDBPB-HBVWGTQWSA-N
XLogP3.67
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-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 (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 157261544) is (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(=O)CCC2(C)C)CC1.CC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(O)CCC2(C)C)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is AXNGVIGEGNDBPB-HBVWGTQWSA-N. The full InChI is InChI=1S/C18H28N2O3.C18H26N2O3/c2*1-13-15(18(3,4)8-7-16(13)22)5-6-17(23)20-11-9-19(10-12-20)14(2)21/h5-6,16,22H,7-12H2,1-4H3;5-6H,7-12H2,1-4H3/b2*6-5+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 638.85 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one;3-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 157261544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).