ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate

C24H33N5O6 — CID 135872155

IUPACethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OC(C)CC)c(OC)c3)[nH]c2=O)CC1
InChIInChI=1S/C24H33N5O6/c1-5-16(3)35-19-9-7-17(15-20(19)33-4)22-25-23(31)18(26-27-22)8-10-21(30)28-11-13-29(14-12-28)24(32)34-6-2/h7,9,15-16H,5-6,8,10-14H2,1-4H3,(H,25,27,31)
InChIKeyBQLUOMQVIQGTBP-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.25
Rot. Bonds9

About ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 135872155) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
PubChem CID135872155
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Nameethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OC(C)CC)c(OC)c3)[nH]c2=O)CC1
InChIInChI=1S/C24H33N5O6/c1-5-16(3)35-19-9-7-17(15-20(19)33-4)22-25-23(31)18(26-27-22)8-10-21(30)28-11-13-29(14-12-28)24(32)34-6-2/h7,9,15-16H,5-6,8,10-14H2,1-4H3,(H,25,27,31)
InChIKeyBQLUOMQVIQGTBP-UHFFFAOYSA-N
XLogP2.25
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OC(C)CC)c(OC)c3)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is BQLUOMQVIQGTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-5-16(3)35-19-9-7-17(15-20(19)33-4)22-25-23(31)18(26-27-22)8-10-21(30)28-11-13-29(14-12-28)24(32)34-6-2/h7,9,15-16H,5-6,8,10-14H2,1-4H3,(H,25,27,31).
What are the key properties of ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 135872155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).