ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate

C20H24N4O5 — CID 46506023

IUPACethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C20H24N4O5/c1-2-29-20(28)23-11-9-22(10-12-23)18(26)13-21-17(25)14-24-8-7-15-5-3-4-6-16(15)19(24)27/h3-8H,2,9-14H2,1H3,(H,21,25)
InChIKeyOFPOTKRLTSQZHG-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.42
Rot. Bonds5

About ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 46506023) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID46506023
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C20H24N4O5/c1-2-29-20(28)23-11-9-22(10-12-23)18(26)13-21-17(25)14-24-8-7-15-5-3-4-6-16(15)19(24)27/h3-8H,2,9-14H2,1H3,(H,21,25)
InChIKeyOFPOTKRLTSQZHG-UHFFFAOYSA-N
XLogP0.42
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate (CID 46506023) is ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is OFPOTKRLTSQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-2-29-20(28)23-11-9-22(10-12-23)18(26)13-21-17(25)14-24-8-7-15-5-3-4-6-16(15)19(24)27/h3-8H,2,9-14H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46506023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).