ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate

C20H25N3O4 — CID 15996429

IUPACethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)C1
InChIInChI=1S/C20H25N3O4/c1-2-27-20(26)16-9-6-12-22(13-16)19(25)14-23-18(24)11-10-17(21-23)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyHFUWQAJWELABRX-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.81
Rot. Bonds5

About ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 15996429) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID15996429
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)C1
InChIInChI=1S/C20H25N3O4/c1-2-27-20(26)16-9-6-12-22(13-16)19(25)14-23-18(24)11-10-17(21-23)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyHFUWQAJWELABRX-UHFFFAOYSA-N
XLogP1.81
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate (CID 15996429) is ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)C1.
What is the InChIKey of ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is HFUWQAJWELABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-27-20(26)16-9-6-12-22(13-16)19(25)14-23-18(24)11-10-17(21-23)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3.
What are the key properties of ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 15996429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).