3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione

C28H44N12O4 — CID 159823372

IUPAC3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione
SMILESC1CNCCN1.N#CCCN1CC(=O)N(CCC#N)CC1=O.N#CCCN1CCN(CCC#N)CC1.O=C1CNC(=O)CN1
InChIInChI=1S/C10H12N4O2.C10H16N4.C4H6N2O2.C4H10N2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-3-1-5-4(8)2-6-3;1-2-6-4-3-5-1/h1-2,5-8H2;1-2,5-10H2;1-2H2,(H,5,8)(H,6,7);5-6H,1-4H2
InChIKeyNMNFWOQTOHMDHN-UHFFFAOYSA-N
MW612.74 g/mol
LogP-2.67
Rot. Bonds8

About 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione

3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione (PubChem CID 159823372) has the molecular formula C28H44N12O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione
PubChem CID159823372
Molecular FormulaC28H44N12O4
Molecular Weight612.74 g/mol
Exact Mass612.36
IUPAC Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione
SMILESC1CNCCN1.N#CCCN1CC(=O)N(CCC#N)CC1=O.N#CCCN1CCN(CCC#N)CC1.O=C1CNC(=O)CN1
InChIInChI=1S/C10H12N4O2.C10H16N4.C4H6N2O2.C4H10N2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-3-1-5-4(8)2-6-3;1-2-6-4-3-5-1/h1-2,5-8H2;1-2,5-10H2;1-2H2,(H,5,8)(H,6,7);5-6H,1-4H2
InChIKeyNMNFWOQTOHMDHN-UHFFFAOYSA-N
XLogP-2.67
TPSA224.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]-1-methylpiperazine-2,6-dione;1-methyl-4-[(2S)-2-(4-methyl-3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
CID 145508112
methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640
3-[4-(2-Cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;methane;piperazine-2,5-dione;propanenitrile
CID 159484304
N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)
CID 160507973
3-[4-(2-Cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;methane;piperazine;piperazine-2,5-dione
CID 161459173

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione?
The IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione (CID 159823372) is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione.
What is the SMILES notation for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione?
The canonical SMILES for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione is C1CNCCN1.N#CCCN1CC(=O)N(CCC#N)CC1=O.N#CCCN1CCN(CCC#N)CC1.O=C1CNC(=O)CN1.
What is the InChIKey of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione?
The InChIKey is NMNFWOQTOHMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2.C10H16N4.C4H6N2O2.C4H10N2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15;11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-3-1-5-4(8)2-6-3;1-2-6-4-3-5-1/h1-2,5-8H2;1-2,5-10H2;1-2H2,(H,5,8)(H,6,7);5-6H,1-4H2.
What are the key properties of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione?
3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione has a molecular weight of 612.74 g/mol, XLogP of -2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile;3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile;piperazine;piperazine-2,5-dione is sourced from PubChem (CID 159823372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).