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

C27H30N4O5 — CID 46005041

IUPACethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C27H30N4O5/c1-4-36-26(34)21-12-14-29(15-13-21)24(32)23-25(33)30(17-20-10-8-18(2)9-11-20)27(35)31(28-23)22-7-5-6-19(3)16-22/h5-11,16,21H,4,12-15,17H2,1-3H3
InChIKeyWMTCLUCOUMEUPF-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.47
Rot. Bonds6

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

ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate (PubChem CID 46005041) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
PubChem CID46005041
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nameethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C27H30N4O5/c1-4-36-26(34)21-12-14-29(15-13-21)24(32)23-25(33)30(17-20-10-8-18(2)9-11-20)27(35)31(28-23)22-7-5-6-19(3)16-22/h5-11,16,21H,4,12-15,17H2,1-3H3
InChIKeyWMTCLUCOUMEUPF-UHFFFAOYSA-N
XLogP2.47
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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 (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-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012
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
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46005169
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 (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-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159657
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 (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 98415659

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate (CID 46005041) is ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccc(C)cc3)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is WMTCLUCOUMEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-4-36-26(34)21-12-14-29(15-13-21)24(32)23-25(33)30(17-20-10-8-18(2)9-11-20)27(35)31(28-23)22-7-5-6-19(3)16-22/h5-11,16,21H,4,12-15,17H2,1-3H3.
What are the key properties of ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).