ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

C26H28N4O5 — CID 46004732

IUPACethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C26H28N4O5/c1-3-35-25(33)20-10-7-15-28(17-20)23(31)22-24(32)29(16-19-8-5-4-6-9-19)26(34)30(27-22)21-13-11-18(2)12-14-21/h4-6,8-9,11-14,20H,3,7,10,15-17H2,1-2H3
InChIKeyFLELDYZUENWXCI-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.17
Rot. Bonds6

About ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 46004732) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
PubChem CID46004732
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Nameethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C26H28N4O5/c1-3-35-25(33)20-10-7-15-28(17-20)23(31)22-24(32)29(16-19-8-5-4-6-9-19)26(34)30(27-22)21-13-11-18(2)12-14-21/h4-6,8-9,11-14,20H,3,7,10,15-17H2,1-2H3
InChIKeyFLELDYZUENWXCI-UHFFFAOYSA-N
XLogP2.17
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
ethyl (3R)-1-[2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93160190
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941
ethyl 1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005587
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 (3S)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159176
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159175
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
ethyl (3S)-1-[2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158815
ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004265
ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159677

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 46004732) is ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is FLELDYZUENWXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-35-25(33)20-10-7-15-28(17-20)23(31)22-24(32)29(16-19-8-5-4-6-9-19)26(34)30(27-22)21-13-11-18(2)12-14-21/h4-6,8-9,11-14,20H,3,7,10,15-17H2,1-2H3.
What are the key properties of ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).