(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione

C14H19N3O2 — CID 163420627

IUPAC(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)C1=C(/C=C2\NC(=O)CNC2=O)N=CCC1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)9-5-4-6-15-10(9)7-11-13(19)16-8-12(18)17-11/h6-7H,4-5,8H2,1-3H3,(H,16,19)(H,17,18)/b11-7-
InChIKeyAICTZTSYPKJFKN-XFFZJAGNSA-N
MW261.32 g/mol
LogP1.28
Rot. Bonds1

About (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione

(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione (PubChem CID 163420627) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione
PubChem CID163420627
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)C1=C(/C=C2\NC(=O)CNC2=O)N=CCC1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)9-5-4-6-15-10(9)7-11-13(19)16-8-12(18)17-11/h6-7H,4-5,8H2,1-3H3,(H,16,19)(H,17,18)/b11-7-
InChIKeyAICTZTSYPKJFKN-XFFZJAGNSA-N
XLogP1.28
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 71193206
(3E)-3-(hydroxymethylidene)piperazine-2,5-dione
CID 20678253
3-pentylidenepiperazine-2,5-dione
CID 53405957
3-[(5-propan-2-yl-2-prop-1-enyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175979338
5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
CID 59842779
3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 175965728
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71356739
aziridin-2-one
CID 158991665
(5Z)-5-[(6,8-ditert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)methylidene]imidazolidine-2,4-dione
CID 175647374
1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
CID 161206358
9-ethenyl-8-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 170859610
ethane;imidazolidine-2,4-dione
CID 90911393

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione (CID 163420627) is (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione is CC(C)(C)C1=C(/C=C2\NC(=O)CNC2=O)N=CCC1.
What is the InChIKey of (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione?
The InChIKey is AICTZTSYPKJFKN-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)9-5-4-6-15-10(9)7-11-13(19)16-8-12(18)17-11/h6-7H,4-5,8H2,1-3H3,(H,16,19)(H,17,18)/b11-7-.
What are the key properties of (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione?
(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 163420627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).