(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C26H26N4O4 — CID 68527527

IUPAC(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESNc1ccc(Oc2cccc(C(=O)/C=C/N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1
InChIInChI=1S/C26H26N4O4/c27-21-5-7-26(28-16-21)34-22-3-1-2-20(15-22)23(31)8-9-29-10-12-30(13-11-29)17-19-4-6-24-25(14-19)33-18-32-24/h1-9,14-16H,10-13,17-18,27H2/b9-8+
InChIKeyGMOINFLFZYTPOR-CMDGGOBGSA-N
MW458.52 g/mol
LogP3.70
Rot. Bonds7

About (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 68527527) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID68527527
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESNc1ccc(Oc2cccc(C(=O)/C=C/N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1
InChIInChI=1S/C26H26N4O4/c27-21-5-7-26(28-16-21)34-22-3-1-2-20(15-22)23(31)8-9-29-10-12-30(13-11-29)17-19-4-6-24-25(14-19)33-18-32-24/h1-9,14-16H,10-13,17-18,27H2/b9-8+
InChIKeyGMOINFLFZYTPOR-CMDGGOBGSA-N
XLogP3.70
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride
CID 157437564
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 68527527) is (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is Nc1ccc(Oc2cccc(C(=O)/C=C/N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1.
What is the InChIKey of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GMOINFLFZYTPOR-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H26N4O4/c27-21-5-7-26(28-16-21)34-22-3-1-2-20(15-22)23(31)8-9-29-10-12-30(13-11-29)17-19-4-6-24-25(14-19)33-18-32-24/h1-9,14-16H,10-13,17-18,27H2/b9-8+.
What are the key properties of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).