ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate

C23H30N4O6 — CID 135868346

IUPACethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(OCCOC)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H30N4O6/c1-3-32-23(30)17-5-4-12-27(15-17)20(28)11-10-19-22(29)24-21(26-25-19)16-6-8-18(9-7-16)33-14-13-31-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,24,26,29)
InChIKeyUSAFRJHKSIGZNE-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.59
Rot. Bonds10

About ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 135868346) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
PubChem CID135868346
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Nameethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(OCCOC)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H30N4O6/c1-3-32-23(30)17-5-4-12-27(15-17)20(28)11-10-19-22(29)24-21(26-25-19)16-6-8-18(9-7-16)33-14-13-31-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,24,26,29)
InChIKeyUSAFRJHKSIGZNE-UHFFFAOYSA-N
XLogP1.59
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836789
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135872310
ethyl 1-[3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868803
ethyl (3R)-1-[3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836977
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152
ethyl (3R)-1-[3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836931
ethyl (3R)-1-[3-[3-[3-(cyclobutylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836925
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (CID 135868346) is ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(OCCOC)cc3)[nH]c2=O)C1.
What is the InChIKey of ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is USAFRJHKSIGZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-3-32-23(30)17-5-4-12-27(15-17)20(28)11-10-19-22(29)24-21(26-25-19)16-6-8-18(9-7-16)33-14-13-31-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,24,26,29).
What are the key properties of ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 135868346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).