(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C22H31N3O5 — CID 89089381

IUPAC(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(CO)c1CO
InChIInChI=1S/C22H31N3O5/c1-30-20-13-17(12-18(15-26)19(20)16-27)4-5-21(28)25-10-8-23(9-11-25)14-22(29)24-6-2-3-7-24/h4-5,12-13,26-27H,2-3,6-11,14-16H2,1H3/b5-4+
InChIKeyWPMUYVBWTGPUPB-SNAWJCMRSA-N
MW417.51 g/mol
LogP0.46
Rot. Bonds7

About (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 89089381) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID89089381
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(CO)c1CO
InChIInChI=1S/C22H31N3O5/c1-30-20-13-17(12-18(15-26)19(20)16-27)4-5-21(28)25-10-8-23(9-11-25)14-22(29)24-6-2-3-7-24/h4-5,12-13,26-27H,2-3,6-11,14-16H2,1H3/b5-4+
InChIKeyWPMUYVBWTGPUPB-SNAWJCMRSA-N
XLogP0.46
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one
CID 25028815

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 89089381) is (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WPMUYVBWTGPUPB-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-30-20-13-17(12-18(15-26)19(20)16-27)4-5-21(28)25-10-8-23(9-11-25)14-22(29)24-6-2-3-7-24/h4-5,12-13,26-27H,2-3,6-11,14-16H2,1H3/b5-4+.
What are the key properties of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 417.51 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).