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

C24H22N3O3P — CID 50907498

IUPAC(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCP(=O)(Oc1ccccc1)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C24H22N3O3P/c1-31(29,30-23-9-3-2-4-10-23)27-17-21(13-19-7-5-11-25-15-19)24(28)22(18-27)14-20-8-6-12-26-16-20/h2-16H,17-18H2,1H3/b21-13+,22-14+
InChIKeyOYZVQROSHKFAIT-JFMUQQRKSA-N
MW431.43 g/mol
LogP4.73
Rot. Bonds5

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

(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 50907498) 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-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID50907498
Molecular FormulaC24H22N3O3P
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCP(=O)(Oc1ccccc1)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C24H22N3O3P/c1-31(29,30-23-9-3-2-4-10-23)27-17-21(13-19-7-5-11-25-15-19)24(28)22(18-27)14-20-8-6-12-26-16-20/h2-16H,17-18H2,1H3/b21-13+,22-14+
InChIKeyOYZVQROSHKFAIT-JFMUQQRKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one (CID 50907498) is (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one is CP(=O)(Oc1ccccc1)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is OYZVQROSHKFAIT-JFMUQQRKSA-N. The full InChI is InChI=1S/C24H22N3O3P/c1-31(29,30-23-9-3-2-4-10-23)27-17-21(13-19-7-5-11-25-15-19)24(28)22(18-27)14-20-8-6-12-26-16-20/h2-16H,17-18H2,1H3/b21-13+,22-14+.
What are the key properties of (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
(3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(pyridin-3-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-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 50907498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).