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

C26H27ClN4O5 — CID 46004265

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

ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 46004265) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46004265
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C(C)c3ccccc3)c2=O)C1
• InChI: InChI=1S/C26H27ClN4O5/c1-3-36-25(34)19-10-7-15-29(16-19)23(32)22-24(33)30(17(2)18-8-5-4-6-9-18)26(35)31(28-22)21-13-11-20(27)12-14-21/h4-6,8-9,11-14,17,19H,3,7,10,15-16H2,1-2H3
• InChIKey: ABBHYQCVMBWAJL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 46004265) is ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C(C)c3ccccc3)c2=O)C1.

What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

The InChIKey is ABBHYQCVMBWAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-3-36-25(34)19-10-7-15-29(16-19)23(32)22-24(33)30(17(2)18-8-5-4-6-9-18)26(35)31(28-22)21-13-11-20(27)12-14-21/h4-6,8-9,11-14,17,19H,3,7,10,15-16H2,1-2H3.

What are the key properties of ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).