(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride

C33H42ClN3O6 — CID 22609498

IUPAC(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride
SMILESCOc1cccc(OC)c1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2c(OC)cccc2OC)C(CN(C)C)C1.Cl
InChIInChI=1S/C33H41N3O6.ClH/c1-34(2)23-25-24-35(32(37)19-9-7-13-26-28(39-3)15-11-16-29(26)40-4)21-22-36(25)33(38)20-10-8-14-27-30(41-5)17-12-18-31(27)42-6;/h7-20,25H,21-24H2,1-6H3;1H/b13-7+,14-8+,19-9+,20-10+;
InChIKeyWQLCPFZQYLLWPA-STZAMWBMSA-N
MW612.17 g/mol
LogP4.58
Rot. Bonds12

About (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride

(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride (PubChem CID 22609498) has the molecular formula C33H42ClN3O6 and a molecular weight of 612.17 g/mol. Its IUPAC name is (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride.

Molecular Properties

Compound Name(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride
PubChem CID22609498
Molecular FormulaC33H42ClN3O6
Molecular Weight612.17 g/mol
Exact Mass611.28
IUPAC Name(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride
SMILESCOc1cccc(OC)c1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2c(OC)cccc2OC)C(CN(C)C)C1.Cl
InChIInChI=1S/C33H41N3O6.ClH/c1-34(2)23-25-24-35(32(37)19-9-7-13-26-28(39-3)15-11-16-29(26)40-4)21-22-36(25)33(38)20-10-8-14-27-30(41-5)17-12-18-31(27)42-6;/h7-20,25H,21-24H2,1-6H3;1H/b13-7+,14-8+,19-9+,20-10+;
InChIKeyWQLCPFZQYLLWPA-STZAMWBMSA-N
XLogP4.58
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.17
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride with MolForge

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Related Compounds

(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-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 22609479
(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
1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
CID 22609489
(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
CID 15546354
(E)-3-(2,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 126239343
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
(2-amino-6-methoxyphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81395422
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)-1-[4-[(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 22609542
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride?
The IUPAC name of (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride (CID 22609498) is (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride.
What is the SMILES notation for (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride?
The canonical SMILES for (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride is COc1cccc(OC)c1/C=C/C=C/C(=O)N1CCN(C(=O)/C=C/C=C/c2c(OC)cccc2OC)C(CN(C)C)C1.Cl.
What is the InChIKey of (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride?
The InChIKey is WQLCPFZQYLLWPA-STZAMWBMSA-N. The full InChI is InChI=1S/C33H41N3O6.ClH/c1-34(2)23-25-24-35(32(37)19-9-7-13-26-28(39-3)15-11-16-29(26)40-4)21-22-36(25)33(38)20-10-8-14-27-30(41-5)17-12-18-31(27)42-6;/h7-20,25H,21-24H2,1-6H3;1H/b13-7+,14-8+,19-9+,20-10+;.
What are the key properties of (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride?
(2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride has a molecular weight of 612.17 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2,6-dimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,6-dimethoxyphenyl)penta-2,4-dienoyl]-3-[(dimethylamino)methyl]piperazin-1-yl]penta-2,4-dien-1-one;hydrochloride is sourced from PubChem (CID 22609498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).