1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid

C33H38N2O10 — CID 22609489

IUPAC1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C33H38N2O10/c1-40-25-17-22(18-26(41-2)31(25)44-5)11-7-9-13-29(36)34-15-16-35(24(21-34)33(38)39)30(37)14-10-8-12-23-19-27(42-3)32(45-6)28(20-23)43-4/h7-14,17-20,24H,15-16,21H2,1-6H3,(H,38,39)/b11-7+,12-8+,13-9+,14-10+
InChIKeyDEJCTYLULJMTBM-DQVHGGFXSA-N
MW622.67 g/mol
LogP3.70
Rot. Bonds13

About 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid

1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid (PubChem CID 22609489) has the molecular formula C33H38N2O10 and a molecular weight of 622.67 g/mol. Its IUPAC name is 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
PubChem CID22609489
Molecular FormulaC33H38N2O10
Molecular Weight622.67 g/mol
Exact Mass622.25
IUPAC Name1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C33H38N2O10/c1-40-25-17-22(18-26(41-2)31(25)44-5)11-7-9-13-29(36)34-15-16-35(24(21-34)33(38)39)30(37)14-10-8-12-23-19-27(42-3)32(45-6)28(20-23)43-4/h7-14,17-20,24H,15-16,21H2,1-6H3,(H,38,39)/b11-7+,12-8+,13-9+,14-10+
InChIKeyDEJCTYLULJMTBM-DQVHGGFXSA-N
XLogP3.70
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(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)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
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
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
(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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid?
The IUPAC name of 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid (CID 22609489) is 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid is COc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid?
The InChIKey is DEJCTYLULJMTBM-DQVHGGFXSA-N. The full InChI is InChI=1S/C33H38N2O10/c1-40-25-17-22(18-26(41-2)31(25)44-5)11-7-9-13-29(36)34-15-16-35(24(21-34)33(38)39)30(37)14-10-8-12-23-19-27(42-3)32(45-6)28(20-23)43-4/h7-14,17-20,24H,15-16,21H2,1-6H3,(H,38,39)/b11-7+,12-8+,13-9+,14-10+.
What are the key properties of 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid?
1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid has a molecular weight of 622.67 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 22609489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).