(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione

C17H27N3O2 — CID 142321585

IUPAC(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione
SMILESCC(C)C(/C=C/C=C1\NC(=O)CN(C)C1=O)=C(\N)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-11(2)12(15(18)17(3,4)5)8-7-9-13-16(22)20(6)10-14(21)19-13/h7-9,11H,10,18H2,1-6H3,(H,19,21)/b8-7+,13-9-,15-12-
InChIKeyUNRULRHHOFPRKU-QWYAOWITSA-N
MW305.42 g/mol
LogP1.93
Rot. Bonds3

About (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione

(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione (PubChem CID 142321585) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione
PubChem CID142321585
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione
SMILESCC(C)C(/C=C/C=C1\NC(=O)CN(C)C1=O)=C(\N)C(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-11(2)12(15(18)17(3,4)5)8-7-9-13-16(22)20(6)10-14(21)19-13/h7-9,11H,10,18H2,1-6H3,(H,19,21)/b8-7+,13-9-,15-12-
InChIKeyUNRULRHHOFPRKU-QWYAOWITSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carboxamide
CID 97611746
N-cyclohexa-1,5-dien-1-yl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide;ethane
CID 176553610
ethane;N-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 176553620
(3Z)-1-acetyl-3-(2,2-dimethylpropylidene)piperazine-2,5-dione
CID 102290198
2-[2,3-dimethyl-5-(methylamino)-6-oxo-1-pyridinyl]-N-methylacetamide
CID 23403529
2-[2,3-dimethyl-5-(methylamino)-6-oxo-1-pyridinyl]-N-ethylacetamide
CID 60092609
2-(5-amino-2,3-dimethyl-6-oxo-1-pyridinyl)-N-ethylacetamide
CID 60092843
N-(1-butyl-5,6-dimethyl-2-oxo-3-pyridinyl)prop-2-enamide
CID 66633193
(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide
CID 67691727
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]piperazin-2-one
CID 89154088
(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione
CID 89371656
4,6-Dimethyl-2-methylidene-5-[(1-methyl-2-oxo-3-pyridinyl)amino]hept-3-enamide
CID 123542870

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione (CID 142321585) is (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione is CC(C)C(/C=C/C=C1\NC(=O)CN(C)C1=O)=C(\N)C(C)(C)C.
What is the InChIKey of (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione?
The InChIKey is UNRULRHHOFPRKU-QWYAOWITSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-11(2)12(15(18)17(3,4)5)8-7-9-13-16(22)20(6)10-14(21)19-13/h7-9,11H,10,18H2,1-6H3,(H,19,21)/b8-7+,13-9-,15-12-.
What are the key properties of (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione?
(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione has a molecular weight of 305.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 142321585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).