methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate

C20H24N6O3 — CID 70859867

IUPACmethyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate
SMILESCCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OC)cc3)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-3-25-17-16(23-20(25)24-10-8-21-9-11-24)12-22-26(18(17)27)13-14-4-6-15(7-5-14)19(28)29-2/h4-7,12,21H,3,8-11,13H2,1-2H3
InChIKeyJFEKVBNBYDNUEP-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.86
Rot. Bonds5

About methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate

methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate (PubChem CID 70859867) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate
PubChem CID70859867
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Namemethyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate
SMILESCCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OC)cc3)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-3-25-17-16(23-20(25)24-10-8-21-9-11-24)12-22-26(18(17)27)13-14-4-6-15(7-5-14)19(28)29-2/h4-7,12,21H,3,8-11,13H2,1-2H3
InChIKeyJFEKVBNBYDNUEP-UHFFFAOYSA-N
XLogP0.86
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate (CID 70859867) is methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate is CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OC)cc3)c(=O)c21.
What is the InChIKey of methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate?
The InChIKey is JFEKVBNBYDNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-25-17-16(23-20(25)24-10-8-21-9-11-24)12-22-26(18(17)27)13-14-4-6-15(7-5-14)19(28)29-2/h4-7,12,21H,3,8-11,13H2,1-2H3.
What are the key properties of methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate?
methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate has a molecular weight of 396.45 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoate is sourced from PubChem (CID 70859867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).