3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile

C21H20N4O2 — CID 44610746

IUPAC3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H20N4O2/c1-21(13-15-8-5-4-6-9-15)20(27)24(2)18(19(26)25(21)3)12-16-10-7-11-23-17(16)14-22/h4-12H,13H2,1-3H3/b18-12-
InChIKeyQDFQXENEUQXWMS-PDGQHHTCSA-N
MW360.42 g/mol
LogP2.23
Rot. Bonds3

About 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile

3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile (PubChem CID 44610746) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile
PubChem CID44610746
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H20N4O2/c1-21(13-15-8-5-4-6-9-15)20(27)24(2)18(19(26)25(21)3)12-16-10-7-11-23-17(16)14-22/h4-12H,13H2,1-3H3/b18-12-
InChIKeyQDFQXENEUQXWMS-PDGQHHTCSA-N
XLogP2.23
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile (CID 44610746) is 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile is CN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N.
What is the InChIKey of 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile?
The InChIKey is QDFQXENEUQXWMS-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-21(13-15-8-5-4-6-9-15)20(27)24(2)18(19(26)25(21)3)12-16-10-7-11-23-17(16)14-22/h4-12H,13H2,1-3H3/b18-12-.
What are the key properties of 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile?
3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 44610746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).