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

C23H30N4O5 — CID 135871879

IUPACethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc(-c3cccc(OC(C)C)c3)[nH]c2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-4-31-23(30)16-10-12-27(13-11-16)20(28)9-8-19-22(29)24-21(26-25-19)17-6-5-7-18(14-17)32-15(2)3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,26,29)
InChIKeyGQJMHWRAEDFSSU-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.35
Rot. Bonds8

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

ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 135871879) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
PubChem CID135871879
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nameethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc(-c3cccc(OC(C)C)c3)[nH]c2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-4-31-23(30)16-10-12-27(13-11-16)20(28)9-8-19-22(29)24-21(26-25-19)17-6-5-7-18(14-17)32-15(2)3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,26,29)
InChIKeyGQJMHWRAEDFSSU-UHFFFAOYSA-N
XLogP2.35
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (3R)-1-[3-[3-[3-(cyclobutylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836925
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 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871956
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-(3-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868826
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135872310
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135872155
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 135871942
ethyl 1-[2-(3-propan-2-yloxyanilino)acetyl]piperidine-4-carboxylate
CID 54830182
ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836789

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate (CID 135871879) is ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3cccc(OC(C)C)c3)[nH]c2=O)CC1.
What is the InChIKey of ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is GQJMHWRAEDFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-4-31-23(30)16-10-12-27(13-11-16)20(28)9-8-19-22(29)24-21(26-25-19)17-6-5-7-18(14-17)32-15(2)3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,26,29).
What are the key properties of ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 135871879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).