(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one

C22H24N2O4 — CID 155515678

IUPAC(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)c(OC)c1OC
InChIInChI=1S/C22H24N2O4/c1-24-13-17(11-15-7-9-23-10-8-15)20(25)18(14-24)12-16-5-6-19(26-2)22(28-4)21(16)27-3/h5-12H,13-14H2,1-4H3/b17-11+,18-12+
InChIKeyZXRGDHZTKDGBHJ-JYFOCSDGSA-N
MW380.44 g/mol
LogP3.09
Rot. Bonds5

About (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 155515678) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID155515678
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)c(OC)c1OC
InChIInChI=1S/C22H24N2O4/c1-24-13-17(11-15-7-9-23-10-8-15)20(25)18(14-24)12-16-5-6-19(26-2)22(28-4)21(16)27-3/h5-12H,13-14H2,1-4H3/b17-11+,18-12+
InChIKeyZXRGDHZTKDGBHJ-JYFOCSDGSA-N
XLogP3.09
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one (CID 155515678) is (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)c(OC)c1OC.
What is the InChIKey of (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is ZXRGDHZTKDGBHJ-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24-13-17(11-15-7-9-23-10-8-15)20(25)18(14-24)12-16-5-6-19(26-2)22(28-4)21(16)27-3/h5-12H,13-14H2,1-4H3/b17-11+,18-12+.
What are the key properties of (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 380.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 155515678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).