4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

C27H32N4O5 — CID 17079347

IUPAC4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESCOc1ccc(/C=C/C(=O)N2CCNC(=O)C2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H32N4O5/c1-35-23-10-8-20(18-24(23)36-2)9-11-25(32)31-13-12-28-27(34)22(31)19-26(33)30-16-14-29(15-17-30)21-6-4-3-5-7-21/h3-11,18,22H,12-17,19H2,1-2H3,(H,28,34)/b11-9+
InChIKeyPRAOCRCIFZALBK-PKNBQFBNSA-N
MW492.58 g/mol
LogP1.78
Rot. Bonds7

About 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one (PubChem CID 17079347) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
PubChem CID17079347
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESCOc1ccc(/C=C/C(=O)N2CCNC(=O)C2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H32N4O5/c1-35-23-10-8-20(18-24(23)36-2)9-11-25(32)31-13-12-28-27(34)22(31)19-26(33)30-16-14-29(15-17-30)21-6-4-3-5-7-21/h3-11,18,22H,12-17,19H2,1-2H3,(H,28,34)/b11-9+
InChIKeyPRAOCRCIFZALBK-PKNBQFBNSA-N
XLogP1.78
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.78
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

(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 41281501
(3R)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384840
(3S)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384841
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
CID 41281506
(3R)-4-(4-bromobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384843
4-(2,4-dichlorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17121263
ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
N-cyclohexyl-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
CID 17121266
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one (CID 17079347) is 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one is COc1ccc(/C=C/C(=O)N2CCNC(=O)C2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The InChIKey is PRAOCRCIFZALBK-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-35-23-10-8-20(18-24(23)36-2)9-11-25(32)31-13-12-28-27(34)22(31)19-26(33)30-16-14-29(15-17-30)21-6-4-3-5-7-21/h3-11,18,22H,12-17,19H2,1-2H3,(H,28,34)/b11-9+.
What are the key properties of 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one has a molecular weight of 492.58 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 17079347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).