ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate

C26H34N6O6S — CID 135769850

IUPACethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C26H34N6O6S/c1-4-37-21-11-10-19(39(35,36)31-14-12-30(13-15-31)26(34)38-5-2)16-20(21)23-28-25(33)22-17(3)27-24(32(22)29-23)18-8-6-7-9-18/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,28,29,33)
InChIKeyIQPFTQQCUDMOGD-UHFFFAOYSA-N
MW558.66 g/mol
LogP2.91
Rot. Bonds7

About ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 135769850) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID135769850
Molecular FormulaC26H34N6O6S
Molecular Weight558.66 g/mol
Exact Mass558.23
IUPAC Nameethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C26H34N6O6S/c1-4-37-21-11-10-19(39(35,36)31-14-12-30(13-15-31)26(34)38-5-2)16-20(21)23-28-25(33)22-17(3)27-24(32(22)29-23)18-8-6-7-9-18/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,28,29,33)
InChIKeyIQPFTQQCUDMOGD-UHFFFAOYSA-N
XLogP2.91
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-cyclopentyl-2-[2-ethoxy-5-[4-(2-oxoethenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 139916567
7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769829
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxypentan-2-yl)benzenesulfonamide
CID 135769563
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 135769564
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
CID 135769552
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
CID 159178548
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 135769538
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135769586
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
CID 135698350
ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate
CID 135769856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate (CID 135769850) is ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is IQPFTQQCUDMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-4-37-21-11-10-19(39(35,36)31-14-12-30(13-15-31)26(34)38-5-2)16-20(21)23-28-25(33)22-17(3)27-24(32(22)29-23)18-8-6-7-9-18/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,28,29,33).
What are the key properties of ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 135769850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).