(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C25H35N3O4 — CID 171675967

IUPAC(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCC(OC2CCN(C(=O)CC3CCOCC3)CC2)CC1
InChIInChI=1S/C25H35N3O4/c29-24(4-3-21-2-1-11-26-19-21)27-12-5-22(6-13-27)32-23-7-14-28(15-8-23)25(30)18-20-9-16-31-17-10-20/h1-4,11,19-20,22-23H,5-10,12-18H2/b4-3+
InChIKeyJLEKGLQWJJNNSG-ONEGZZNKSA-N
MW441.57 g/mol
LogP2.91
Rot. Bonds6

About (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 171675967) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID171675967
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCC(OC2CCN(C(=O)CC3CCOCC3)CC2)CC1
InChIInChI=1S/C25H35N3O4/c29-24(4-3-21-2-1-11-26-19-21)27-12-5-22(6-13-27)32-23-7-14-28(15-8-23)25(30)18-20-9-16-31-17-10-20/h1-4,11,19-20,22-23H,5-10,12-18H2/b4-3+
InChIKeyJLEKGLQWJJNNSG-ONEGZZNKSA-N
XLogP2.91
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420956
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
(E)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 55064849
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[(3R)-oxolan-3-yl]ethanone
CID 126441295
(E)-1-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56805294
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 171675967) is (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CCC(OC2CCN(C(=O)CC3CCOCC3)CC2)CC1.
What is the InChIKey of (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is JLEKGLQWJJNNSG-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H35N3O4/c29-24(4-3-21-2-1-11-26-19-21)27-12-5-22(6-13-27)32-23-7-14-28(15-8-23)25(30)18-20-9-16-31-17-10-20/h1-4,11,19-20,22-23H,5-10,12-18H2/b4-3+.
What are the key properties of (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 441.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxypiperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 171675967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).