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

C26H28N4O5 — CID 93159062

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

ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 93159062) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93159062
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3cccc(C)c3)c2=O)C1
• InChI: InChI=1S/C26H28N4O5/c1-3-35-25(33)20-11-8-14-28(17-20)23(31)22-24(32)29(16-19-10-7-9-18(2)15-19)26(34)30(27-22)21-12-5-4-6-13-21/h4-7,9-10,12-13,15,20H,3,8,11,14,16-17H2,1-2H3/t20-/m1/s1
• InChIKey: JLIAVGSGMUEYBS-HXUWFJFHSA-N
• XLogP: 2.17
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 93159062) is ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3cccc(C)c3)c2=O)C1.

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

The InChIKey is JLIAVGSGMUEYBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-35-25(33)20-11-8-14-28(17-20)23(31)22-24(32)29(16-19-10-7-9-18(2)15-19)26(34)30(27-22)21-12-5-4-6-13-21/h4-7,9-10,12-13,15,20H,3,8,11,14,16-17H2,1-2H3/t20-/m1/s1.

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

ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-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 (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93159062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).