ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate

C26H27N3O4 — CID 155453220

IUPACethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate
SMILESCCOC(=O)C(CCC(=O)c1ncccc1C)C(=O)c1ncccc1CCc1ccccn1
InChIInChI=1S/C26H27N3O4/c1-3-33-26(32)21(13-14-22(30)23-18(2)8-6-16-28-23)25(31)24-19(9-7-17-29-24)11-12-20-10-4-5-15-27-20/h4-10,15-17,21H,3,11-14H2,1-2H3
InChIKeyHPULVBJELDIBLG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.99
Rot. Bonds11

About ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate

ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate (PubChem CID 155453220) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate
PubChem CID155453220
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nameethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate
SMILESCCOC(=O)C(CCC(=O)c1ncccc1C)C(=O)c1ncccc1CCc1ccccn1
InChIInChI=1S/C26H27N3O4/c1-3-33-26(32)21(13-14-22(30)23-18(2)8-6-16-28-23)25(31)24-19(9-7-17-29-24)11-12-20-10-4-5-15-27-20/h4-10,15-17,21H,3,11-14H2,1-2H3
InChIKeyHPULVBJELDIBLG-UHFFFAOYSA-N
XLogP3.99
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate with MolForge

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Related Compounds

ethyl 2-cyano-4-pyridin-2-ylbutanoate
CID 14942477
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
ethyl 3,3-dimethyl-2-(2-pyridin-2-ylethylcarbamoyl)butanoate
CID 116537643
5-methyl-1-pyridin-2-yloctan-3-one
CID 105091398
[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
CID 170564670
4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
CID 162572626
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528
methyl 2-hydroxy-6-(2-pyridin-2-ylethyl)benzoate
CID 46735346
[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate
CID 175512559

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate?
The IUPAC name of ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate (CID 155453220) is ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate.
What is the SMILES notation for ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate?
The canonical SMILES for ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate is CCOC(=O)C(CCC(=O)c1ncccc1C)C(=O)c1ncccc1CCc1ccccn1.
What is the InChIKey of ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate?
The InChIKey is HPULVBJELDIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-33-26(32)21(13-14-22(30)23-18(2)8-6-16-28-23)25(31)24-19(9-7-17-29-24)11-12-20-10-4-5-15-27-20/h4-10,15-17,21H,3,11-14H2,1-2H3.
What are the key properties of ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate?
ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate has a molecular weight of 445.52 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methyl-2-pyridinyl)-5-oxo-2-[3-(2-pyridin-2-ylethyl)pyridine-2-carbonyl]pentanoate is sourced from PubChem (CID 155453220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).