ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate

C27H33N5O5 — CID 24960460

IUPACethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(OC)c3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C27H33N5O5/c1-3-37-26(34)18-24-22-9-4-5-10-23(22)27(35)32(29-24)19-28-25(33)11-12-30-13-15-31(16-14-30)20-7-6-8-21(17-20)36-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,28,33)
InChIKeyVZNZPLPJYJTXPY-UHFFFAOYSA-N
MW507.59 g/mol
LogP1.80
Rot. Bonds10

About ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 24960460) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID24960460
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nameethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(OC)c3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C27H33N5O5/c1-3-37-26(34)18-24-22-9-4-5-10-23(22)27(35)32(29-24)19-28-25(33)11-12-30-13-15-31(16-14-30)20-7-6-8-21(17-20)36-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,28,33)
InChIKeyVZNZPLPJYJTXPY-UHFFFAOYSA-N
XLogP1.80
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate (CID 24960460) is ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(OC)c3)CC2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is VZNZPLPJYJTXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-3-37-26(34)18-24-22-9-4-5-10-23(22)27(35)32(29-24)19-28-25(33)11-12-30-13-15-31(16-14-30)20-7-6-8-21(17-20)36-2/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,28,33).
What are the key properties of ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 507.59 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-[4-(3-methoxyphenyl)piperazin-1-yl]propanoylamino]methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 24960460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).