ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

C21H26N6O3 — CID 177144475

IUPACethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nncc(-c3ccc4c(c3)CCC(=O)N4C)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-3-30-20(29)14-26-8-10-27(11-9-26)21-23-17(13-22-24-21)15-4-6-18-16(12-15)5-7-19(28)25(18)2/h4,6,12-13H,3,5,7-11,14H2,1-2H3
InChIKeyLZIPPLYRMDSFAZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.13
Rot. Bonds5

About ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (PubChem CID 177144475) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
PubChem CID177144475
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nameethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nncc(-c3ccc4c(c3)CCC(=O)N4C)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-3-30-20(29)14-26-8-10-27(11-9-26)21-23-17(13-22-24-21)15-4-6-18-16(12-15)5-7-19(28)25(18)2/h4,6,12-13H,3,5,7-11,14H2,1-2H3
InChIKeyLZIPPLYRMDSFAZ-UHFFFAOYSA-N
XLogP1.13
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (CID 177144475) is ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nncc(-c3ccc4c(c3)CCC(=O)N4C)n2)CC1.
What is the InChIKey of ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The InChIKey is LZIPPLYRMDSFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-3-30-20(29)14-26-8-10-27(11-9-26)21-23-17(13-22-24-21)15-4-6-18-16(12-15)5-7-19(28)25(18)2/h4,6,12-13H,3,5,7-11,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate has a molecular weight of 410.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 177144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).