(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C26H37N3O2 — CID 42842348

IUPAC(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1CCN(C(=O)C(C2CCCC2)N2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C26H37N3O2/c1-21-13-15-29(16-14-21)26(31)25(23-9-5-6-10-23)28-19-17-27(18-20-28)24(30)12-11-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,25H,5-6,9-10,13-20H2,1H3/b12-11+
InChIKeyQXRJAXBSFGZGNB-VAWYXSNFSA-N
MW423.60 g/mol
LogP3.66
Rot. Bonds5

About (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42842348) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42842348
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1CCN(C(=O)C(C2CCCC2)N2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C26H37N3O2/c1-21-13-15-29(16-14-21)26(31)25(23-9-5-6-10-23)28-19-17-27(18-20-28)24(30)12-11-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,25H,5-6,9-10,13-20H2,1H3/b12-11+
InChIKeyQXRJAXBSFGZGNB-VAWYXSNFSA-N
XLogP3.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42842348) is (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is CC1CCN(C(=O)C(C2CCCC2)N2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is QXRJAXBSFGZGNB-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-21-13-15-29(16-14-21)26(31)25(23-9-5-6-10-23)28-19-17-27(18-20-28)24(30)12-11-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,25H,5-6,9-10,13-20H2,1H3/b12-11+.
What are the key properties of (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 423.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42842348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).