ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate

C22H24N6O6 — CID 94074288

IUPACethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3nn(-c4ccccc4)c(=O)n(CC)c3=O)no2)C1
InChIInChI=1S/C22H24N6O6/c1-3-27-19(29)16(24-28(22(27)32)15-10-6-5-7-11-15)17-23-18(34-25-17)20(30)26-12-8-9-14(13-26)21(31)33-4-2/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyNGUNNSNFOJCXTH-CQSZACIVSA-N
MW468.47 g/mol
LogP0.88
Rot. Bonds6

About ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 94074288) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID94074288
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Nameethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3nn(-c4ccccc4)c(=O)n(CC)c3=O)no2)C1
InChIInChI=1S/C22H24N6O6/c1-3-27-19(29)16(24-28(22(27)32)15-10-6-5-7-11-15)17-23-18(34-25-17)20(30)26-12-8-9-14(13-26)21(31)33-4-2/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyNGUNNSNFOJCXTH-CQSZACIVSA-N
XLogP0.88
TPSA142.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione
CID 50776440
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005948
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005201
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163
ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159657
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate (CID 94074288) is ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3nn(-c4ccccc4)c(=O)n(CC)c3=O)no2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is NGUNNSNFOJCXTH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-3-27-19(29)16(24-28(22(27)32)15-10-6-5-7-11-15)17-23-18(34-25-17)20(30)26-12-8-9-14(13-26)21(31)33-4-2/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 94074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).