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

C29H33N5O6 — CID 172559986

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

ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 172559986) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• PubChem CID: 172559986
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3cccc(NC(C)=O)c3)c2=O)C1
• InChI: InChI=1S/C29H33N5O6/c1-5-40-28(38)22-9-7-13-32(17-22)26(36)25-27(37)33(16-21-8-6-10-23(15-21)30-20(4)35)29(39)34(31-25)24-12-11-18(2)19(3)14-24/h6,8,10-12,14-15,22H,5,7,9,13,16-17H2,1-4H3,(H,30,35)
• InChIKey: GWCVKEFUDPJUEO-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 132.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate (CID 172559986) is ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)n(Cc3cccc(NC(C)=O)c3)c2=O)C1.

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

The InChIKey is GWCVKEFUDPJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-5-40-28(38)22-9-7-13-32(17-22)26(36)25-27(37)33(16-21-8-6-10-23(15-21)30-20(4)35)29(39)34(31-25)24-12-11-18(2)19(3)14-24/h6,8,10-12,14-15,22H,5,7,9,13,16-17H2,1-4H3,(H,30,35).

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

ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(3-acetamidophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 172559986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).