(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H27N3O6 — CID 122261311

IUPAC(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1nccc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)n1
InChIInChI=1S/C22H27N3O6/c1-27-17-12-15(13-18(28-2)21(17)29-3)7-8-20(26)25-11-5-6-16(14-25)31-19-9-10-23-22(24-19)30-4/h7-10,12-13,16H,5-6,11,14H2,1-4H3/b8-7+
InChIKeyQQFSITHGUPMHOW-BQYQJAHWSA-N
MW429.47 g/mol
LogP2.59
Rot. Bonds8

About (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122261311) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID122261311
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1nccc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)n1
InChIInChI=1S/C22H27N3O6/c1-27-17-12-15(13-18(28-2)21(17)29-3)7-8-20(26)25-11-5-6-16(14-25)31-19-9-10-23-22(24-19)30-4/h7-10,12-13,16H,5-6,11,14H2,1-4H3/b8-7+
InChIKeyQQFSITHGUPMHOW-BQYQJAHWSA-N
XLogP2.59
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxypyrimidin-4-yl)oxy-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 122261579
(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122268052
(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054485
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 122261229
N-cyclohexyl-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261562
(3,4-dimethylphenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261258
2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
CID 122261251
2-cyclopentylsulfanyl-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261170
[4-(dimethylamino)phenyl]-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261412
2-(4-ethoxyphenyl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261332
(4-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261283

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122261311) is (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1nccc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)n1.
What is the InChIKey of (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QQFSITHGUPMHOW-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-27-17-12-15(13-18(28-2)21(17)29-3)7-8-20(26)25-11-5-6-16(14-25)31-19-9-10-23-22(24-19)30-4/h7-10,12-13,16H,5-6,11,14H2,1-4H3/b8-7+.
What are the key properties of (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 429.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122261311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).