(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C26H26N2O6 — CID 29056887

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O6/c1-17-13-28(26(30)10-6-20-4-8-22-24(12-20)34-16-32-22)18(2)14-27(17)25(29)9-5-19-3-7-21-23(11-19)33-15-31-21/h3-12,17-18H,13-16H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1
InChIKeyZGYJHDNBQBQZPY-OFBGZIBBSA-N
MW462.50 g/mol
LogP3.32
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 29056887) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID29056887
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O6/c1-17-13-28(26(30)10-6-20-4-8-22-24(12-20)34-16-32-22)18(2)14-27(17)25(29)9-5-19-3-7-21-23(11-19)33-15-31-21/h3-12,17-18H,13-16H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1
InChIKeyZGYJHDNBQBQZPY-OFBGZIBBSA-N
XLogP3.32
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122331683
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 98193895
(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 97449905
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 29056887) is (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZGYJHDNBQBQZPY-OFBGZIBBSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-17-13-28(26(30)10-6-20-4-8-22-24(12-20)34-16-32-22)18(2)14-27(17)25(29)9-5-19-3-7-21-23(11-19)33-15-31-21/h3-12,17-18H,13-16H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 29056887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).