(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide

C26H26N2O6 — CID 2171808

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)NCC1CCN(C(=O)/C=C\c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N2O6/c29-25(7-3-18-1-5-21-23(13-18)33-16-31-21)27-15-20-9-11-28(12-10-20)26(30)8-4-19-2-6-22-24(14-19)34-17-32-22/h1-8,13-14,20H,9-12,15-17H2,(H,27,29)/b7-3-,8-4-
InChIKeyWSMDVDYMDSXAJC-VHOZIDCHSA-N
MW462.50 g/mol
LogP3.23
Rot. Bonds6

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 2171808) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
PubChem CID2171808
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)NCC1CCN(C(=O)/C=C\c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N2O6/c29-25(7-3-18-1-5-21-23(13-18)33-16-31-21)27-15-20-9-11-28(12-10-20)26(30)8-4-19-2-6-22-24(14-19)34-17-32-22/h1-8,13-14,20H,9-12,15-17H2,(H,27,29)/b7-3-,8-4-
InChIKeyWSMDVDYMDSXAJC-VHOZIDCHSA-N
XLogP3.23
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
CID 99970851
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(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)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109285
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide (CID 2171808) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide is O=C(/C=C\c1ccc2c(c1)OCO2)NCC1CCN(C(=O)/C=C\c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is WSMDVDYMDSXAJC-VHOZIDCHSA-N. The full InChI is InChI=1S/C26H26N2O6/c29-25(7-3-18-1-5-21-23(13-18)33-16-31-21)27-15-20-9-11-28(12-10-20)26(30)8-4-19-2-6-22-24(14-19)34-17-32-22/h1-8,13-14,20H,9-12,15-17H2,(H,27,29)/b7-3-,8-4-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 462.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 2171808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).