(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one

C24H22N3O3P — CID 50907501

IUPAC(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCP(=O)(Oc1ccccc1)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C24H22N3O3P/c1-31(29,30-23-5-3-2-4-6-23)27-17-21(15-19-7-11-25-12-8-19)24(28)22(18-27)16-20-9-13-26-14-10-20/h2-16H,17-18H2,1H3/b21-15+,22-16+
InChIKeyBYBHYLUUVYYCMR-YHARCJFQSA-N
MW431.43 g/mol
LogP4.73
Rot. Bonds5

About (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one

(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 50907501) has the molecular formula C24H22N3O3P and a molecular weight of 431.43 g/mol. Its IUPAC name is (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID50907501
Molecular FormulaC24H22N3O3P
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCP(=O)(Oc1ccccc1)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C24H22N3O3P/c1-31(29,30-23-5-3-2-4-6-23)27-17-21(15-19-7-11-25-12-8-19)24(28)22(18-27)16-20-9-13-26-14-10-20/h2-16H,17-18H2,1H3/b21-15+,22-16+
InChIKeyBYBHYLUUVYYCMR-YHARCJFQSA-N
XLogP4.73
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 50907498
diphenyl N-(4-pyridinylcarbonyl)phosphoramidate
CID 72189730
3-(Diphenoxyphosphorylmethyl)pyridine
CID 91421066
Diphenyl 1-pyridin-4-ylethenyl phosphate
CID 135076313
Diphenyl (pyridin-3-ylmethyl)phosphoramidate
CID 1880380
N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine
CID 54277900
Diphenoxyphosphoryl(pyridin-4-yl)methanamine
CID 54492241
2,2-Dimethyl-1-[phenoxy(pyridin-4-yloxy)phosphoryl]propan-1-one
CID 57731014
Phenoxy(pyridin-4-ylmethyl)phosphinic acid
CID 88247177
4-(Diphenoxyphosphorylmethyl)pyridine
CID 152547329
Benzyl-ethoxy-oxido-phenoxy-pyridin-1-ium-1-yl-lambda5-phosphane
CID 154620388
Phenyl dihydrogen phosphate;bis(pyridine)
CID 173460935

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one (CID 50907501) is (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one is CP(=O)(Oc1ccccc1)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1.
What is the InChIKey of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The InChIKey is BYBHYLUUVYYCMR-YHARCJFQSA-N. The full InChI is InChI=1S/C24H22N3O3P/c1-31(29,30-23-5-3-2-4-6-23)27-17-21(15-19-7-11-25-12-8-19)24(28)22(18-27)16-20-9-13-26-14-10-20/h2-16H,17-18H2,1H3/b21-15+,22-16+.
What are the key properties of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one has a molecular weight of 431.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 50907501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).