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

C26H27ClN4O5 — CID 46005170

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

ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 46005170) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46005170
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccccc3Cl)c2=O)C1
• InChI: InChI=1S/C26H27ClN4O5/c1-3-36-25(34)19-10-7-13-29(15-19)23(32)22-24(33)30(16-18-9-4-5-12-21(18)27)26(35)31(28-22)20-11-6-8-17(2)14-20/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3
• InChIKey: QYXSCMZYNHZQAD-UHFFFAOYSA-N
• XLogP: 2.82
• 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	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 46005170) is ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccccc3Cl)c2=O)C1.

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

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

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

ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46005170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).