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

C26H27ClN4O6 — CID 93159657

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

ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93159657) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93159657
• Molecular Formula: C26H27ClN4O6
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.16
• IUPAC Name: ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3cccc(OC)c3)c(=O)n(Cc3ccccc3Cl)c2=O)C1
• InChI: InChI=1S/C26H27ClN4O6/c1-3-37-25(34)18-9-7-13-29(15-18)23(32)22-24(33)30(16-17-8-4-5-12-21(17)27)26(35)31(28-22)19-10-6-11-20(14-19)36-2/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3/t18-/m1/s1
• InChIKey: GAKSIKYPQIYKJM-GOSISDBHSA-N
• XLogP: 2.52
• TPSA: 112.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93159657) is ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

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

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

The InChIKey is GAKSIKYPQIYKJM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClN4O6/c1-3-37-25(34)18-9-7-13-29(15-18)23(32)22-24(33)30(16-17-8-4-5-12-21(17)27)26(35)31(28-22)19-10-6-11-20(14-19)36-2/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3/t18-/m1/s1.

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

ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 526.98 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[4-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93159657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).