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

C24H32N4O5 — CID 136836789

IUPACethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H32N4O5/c1-3-5-15-33-19-10-8-17(9-11-19)22-25-23(30)20(26-27-22)12-13-21(29)28-14-6-7-18(16-28)24(31)32-4-2/h8-11,18H,3-7,12-16H2,1-2H3,(H,25,27,30)/t18-/m0/s1
InChIKeyKMDYSOZHCQMVGS-SFHVURJKSA-N
MW456.54 g/mol
LogP2.75
Rot. Bonds10

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

ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 136836789) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
PubChem CID136836789
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nameethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H32N4O5/c1-3-5-15-33-19-10-8-17(9-11-19)22-25-23(30)20(26-27-22)12-13-21(29)28-14-6-7-18(16-28)24(31)32-4-2/h8-11,18H,3-7,12-16H2,1-2H3,(H,25,27,30)/t18-/m0/s1
InChIKeyKMDYSOZHCQMVGS-SFHVURJKSA-N
XLogP2.75
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868346
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
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
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152
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 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (CID 136836789) is ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is CCCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is KMDYSOZHCQMVGS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-3-5-15-33-19-10-8-17(9-11-19)22-25-23(30)20(26-27-22)12-13-21(29)28-14-6-7-18(16-28)24(31)32-4-2/h8-11,18H,3-7,12-16H2,1-2H3,(H,25,27,30)/t18-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 136836789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).