ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate

C25H34N6O4 — CID 135698337

IUPACethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN4CCN(C(=O)OCC)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N6O4/c1-5-8-21-26-17(4)22-24(32)27-23(28-31(21)22)19-15-18(9-10-20(19)34-6-2)16-29-11-13-30(14-12-29)25(33)35-7-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,32)
InChIKeyVPIWXSGXUBCMLN-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.02
Rot. Bonds8

About ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135698337) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135698337
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nameethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN4CCN(C(=O)OCC)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N6O4/c1-5-8-21-26-17(4)22-24(32)27-23(28-31(21)22)19-15-18(9-10-20(19)34-6-2)16-29-11-13-30(14-12-29)25(33)35-7-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,32)
InChIKeyVPIWXSGXUBCMLN-UHFFFAOYSA-N
XLogP3.02
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698293
ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate
CID 154402718
ethane;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 143281992
methyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzoate
CID 136959511
4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 137136961
2-(2-ethoxy-5-methoxysulfanylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 143782268
4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707983
N,2-dimethyl-2-(methylamino)propanamide;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;formaldehyde
CID 143281999
2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135981254
4-ethoxy-N-[2-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
(E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 136959477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate (CID 135698337) is ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN4CCN(C(=O)OCC)CC4)ccc3OCC)nn12.
What is the InChIKey of ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VPIWXSGXUBCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-5-8-21-26-17(4)22-24(32)27-23(28-31(21)22)19-15-18(9-10-20(19)34-6-2)16-29-11-13-30(14-12-29)25(33)35-7-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,32).
What are the key properties of ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135698337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).