ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate

C26H36N6O4 — CID 126578137

IUPACethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
SMILESCCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C26H36N6O4/c1-3-35-25(34)18-36-22-10-8-21(9-11-22)28-24(33)17-31-12-14-32(15-13-31)26-29-23(16-27-30-26)20-6-4-19(2)5-7-20/h4-7,16,21-22H,3,8-15,17-18H2,1-2H3,(H,28,33)
InChIKeySCVNOHLWHVSWDN-UHFFFAOYSA-N
MW496.61 g/mol
LogP1.98
Rot. Bonds9

About ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate

ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate (PubChem CID 126578137) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
PubChem CID126578137
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nameethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
SMILESCCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C26H36N6O4/c1-3-35-25(34)18-36-22-10-8-21(9-11-22)28-24(33)17-31-12-14-32(15-13-31)26-29-23(16-27-30-26)20-6-4-19(2)5-7-20/h4-7,16,21-22H,3,8-15,17-18H2,1-2H3,(H,28,33)
InChIKeySCVNOHLWHVSWDN-UHFFFAOYSA-N
XLogP1.98
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate (CID 126578137) is ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate is CCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The InChIKey is SCVNOHLWHVSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-3-35-25(34)18-36-22-10-8-21(9-11-22)28-24(33)17-31-12-14-32(15-13-31)26-29-23(16-27-30-26)20-6-4-19(2)5-7-20/h4-7,16,21-22H,3,8-15,17-18H2,1-2H3,(H,28,33).
What are the key properties of ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate has a molecular weight of 496.61 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate is sourced from PubChem (CID 126578137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).