N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide

C26H25N3O4 — CID 90732886

IUPACN-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(=Cc3ccccn3)C(=O)C(c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C26H25N3O4/c1-32-21-11-12-23(24(15-21)33-2)28-26(31)29-16-19(14-20-10-6-7-13-27-20)25(30)22(17-29)18-8-4-3-5-9-18/h3-15,22H,16-17H2,1-2H3,(H,28,31)
InChIKeyJOTHWQWTJFJZQS-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.38
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide

N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide (PubChem CID 90732886) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
PubChem CID90732886
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(=Cc3ccccn3)C(=O)C(c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C26H25N3O4/c1-32-21-11-12-23(24(15-21)33-2)28-26(31)29-16-19(14-20-10-6-7-13-27-20)25(30)22(17-29)18-8-4-3-5-9-18/h3-15,22H,16-17H2,1-2H3,(H,28,31)
InChIKeyJOTHWQWTJFJZQS-UHFFFAOYSA-N
XLogP4.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide (CID 90732886) is N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CC(=Cc3ccccn3)C(=O)C(c3ccccc3)C2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?
The InChIKey is JOTHWQWTJFJZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-21-11-12-23(24(15-21)33-2)28-26(31)29-16-19(14-20-10-6-7-13-27-20)25(30)22(17-29)18-8-4-3-5-9-18/h3-15,22H,16-17H2,1-2H3,(H,28,31).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?
N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide is sourced from PubChem (CID 90732886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).