(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C22H25N3O5 — CID 24579228

IUPAC(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N3O5/c1-23-15-17(20(27)24(2)22(23)29)11-12-18(26)30-19(16-9-5-3-6-10-16)21(28)25-13-7-4-8-14-25/h3,5-6,9-12,15,19H,4,7-8,13-14H2,1-2H3/b12-11+
InChIKeyQXBLGNXCKRBLBI-VAWYXSNFSA-N
MW411.46 g/mol
LogP1.39
Rot. Bonds5

About (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 24579228) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID24579228
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N3O5/c1-23-15-17(20(27)24(2)22(23)29)11-12-18(26)30-19(16-9-5-3-6-10-16)21(28)25-13-7-4-8-14-25/h3,5-6,9-12,15,19H,4,7-8,13-14H2,1-2H3/b12-11+
InChIKeyQXBLGNXCKRBLBI-VAWYXSNFSA-N
XLogP1.39
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641093
5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42153101
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7697931
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-acetyl-1-methylpyrrole-2-carboxylate
CID 24520609
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8908487
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424414

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 24579228) is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is QXBLGNXCKRBLBI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-15-17(20(27)24(2)22(23)29)11-12-18(26)30-19(16-9-5-3-6-10-16)21(28)25-13-7-4-8-14-25/h3,5-6,9-12,15,19H,4,7-8,13-14H2,1-2H3/b12-11+.
What are the key properties of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 24579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).