(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one

C21H27NO4 — CID 118715509

IUPAC(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
SMILESCOc1cc(/C=C/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H27NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3/b5-4+,11-7+,12-8+
InChIKeyAMEYSMZVVFPVSM-XAWLDFMPSA-N
MW357.45 g/mol
LogP3.85
Rot. Bonds7

About (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one

(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one (PubChem CID 118715509) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
PubChem CID118715509
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
SMILESCOc1cc(/C=C/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H27NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3/b5-4+,11-7+,12-8+
InChIKeyAMEYSMZVVFPVSM-XAWLDFMPSA-N
XLogP3.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-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

Related Compounds

(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 142647390
(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one
CID 118715511
1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
CID 22609489
(2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
CID 22609525
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one (CID 118715509) is (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one is COc1cc(/C=C/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one?
The InChIKey is AMEYSMZVVFPVSM-XAWLDFMPSA-N. The full InChI is InChI=1S/C21H27NO4/c1-24-18-15-17(16-19(25-2)21(18)26-3)11-7-4-5-8-12-20(23)22-13-9-6-10-14-22/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3/b5-4+,11-7+,12-8+.
What are the key properties of (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one?
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one has a molecular weight of 357.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 118715509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).